Crystallography Open Database

Information card for entry 4321898

Preview

Coordinates	4321898.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Chemical name	4,5-DIAZAFLUORENE 9-ONE THIOSEMICARBAZONE
Formula	C12 H9 N5 S
Calculated formula	C12 H9 N5 S
SMILES	S=C(N)NN=C1c2cccnc2c2ncccc12
Title of publication	Design, Synthesis, and Crystal Structure of a cis-Configuration N2S2-Coordinated Palladium(II) Complex: Role of the Intra- and Intermolecular Aromatic-Ring Stacking Interaction
Authors of publication	Ze-Hua Liu; Chun-Ying Duan; Jun Hu; Xiao-Zeng You
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1719 - 1724
a	8.473 ± 0.002 Å
b	15.427 ± 0.003 Å
c	17.387 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2272.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1443
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections	0.1782
Weighted residual factors for significantly intense reflections	0.0859
Goodness-of-fit parameter for all reflections	0.792
Goodness-of-fit parameter for significantly intense reflections	0.775
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4321898.cif
179321	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/18.	4321898.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.	4321898.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.	4321898.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321898.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321898.cif
19761	2011-05-25	../uploads/cif-deposit/cod/cif Adding structures of 4321898 via cif-deposit CGI script.	4321898.cif