Crystallography Open Database

Information card for entry 4029505

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Structure parameters

Formula	C13 H10 Cl2 N2 O
Calculated formula	C13 H10 Cl2 N2 O
SMILES	Clc1nc(/C=C/c2ccc(OC)cc2)cc(Cl)n1
Title of publication	π-π Interaction Energies as Determinants of the Photodimerization of Mono-, Di-, and Triazastilbenes.
Authors of publication	Parent, Alexander A.; Ess, Daniel H.; Katzenellenbogen, John A.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	12
Pages of publication	5448 - 5462
a	4.164 ± 0.0003 Å
b	26.744 ± 0.0019 Å
c	11.3686 ± 0.0008 Å
α	90°
β	92.945 ± 0.004°
γ	90°
Cell volume	1264.36 ± 0.16 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	0.909
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029505.cif
178474	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95.	4029505.cif
119184	2014-07-05	cif/ Updating files of 4029504, 4029505, 4029506, 4029507 Original log message: Adding full bibliography for 4029504--4029507.cif.	4029505.cif
114922	2014-05-30	cif/ Adding structures of 4029505 via cif-deposit CGI script.	4029505.cif