Crystallography Open Database

Information card for entry 1504405

Preview

Coordinates	1504405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 N2
Calculated formula	C12 H8 N2
SMILES	n12c3ccc(cc3Cc2ccc1)C#N
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	7.472 ± 0.002 Å
b	8.749 ± 0.002 Å
c	13.864 ± 0.006 Å
α	90°
β	102.48 ± 0.03°
γ	90°
Cell volume	884.9 ± 0.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
176729 (current)	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.	1504405.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504405.cif
42018	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504405 via cif-deposit CGI script.	1504405.cif