Crystallography Open Database

Information card for entry 1504406

Preview

Coordinates	1504406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 N2
Calculated formula	C11 H8 N2
SMILES	n1(c2ccc(cc2)C#N)cccc1
Title of publication	Intramolecular charge transfer with the planarized 4-cyanofluorazene and its flexible counterpart 4-cyano-N-phenylpyrrole. Picosecond fluorescence decays and femtosecond excited-state absorption.
Authors of publication	Druzhinin, Sergey I.; Kovalenko, Sergey A.; Senyushkina, Tamara A.; Demeter, Attila; Machinek, Reinhard; Noltemeyer, Mathias; Zachariasse, Klaas A.
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	36
Pages of publication	8238 - 8253
a	12.839 ± 0.003 Å
b	11.055 ± 0.002 Å
c	12.213 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1733.5 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for all reflections	0.1341
Weighted residual factors for significantly intense reflections	0.1302
Goodness-of-fit parameter for all reflections	1.062
Goodness-of-fit parameter for significantly intense reflections	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	mokα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
189845 (current)	2017-01-05	cif/1/50/ (antanas@kurmis) Changing the capitalization of _atom_type_symbol data item values and the values of related data items (e. g. _atom_site_type_symbol), updating the _chemical_formula_sum data item value in entry 1504406.	1504406.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504406.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	1504406.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	1504406.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504406.cif
42019	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504406 via cif-deposit CGI script.	1504406.cif