Crystallography Open Database

Information card for entry 8000458

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Structure parameters

Formula	C16 H16 Cl N3 O
Calculated formula	C16 H16 Cl N3 O
SMILES	Clc1ccc(C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1
Title of publication	Crystal Engineering of a Hydrazone Molecule toward High Elasticity and Bright Luminescence
Authors of publication	Liu, Bin; Liu, Hao; Zhang, Houyu; Di, Qi; Zhang, Hongyu
Journal of publication	The Journal of Physical Chemistry Letters
Year of publication	2020
Pages of publication	9178 - 9183
a	11.3576 ± 0.001 Å
b	8.0121 ± 0.0006 Å
c	67.179 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6113.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	5
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	0.0839
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.246
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8000458.cif
299347	2025-04-22	cif/8: Fixing Z values and formulae	8000458.cif
258433	2020-10-17	cif/ Adding structures of 8000457, 8000458, 8000459, 8000460, 8000461 via cif-deposit CGI script.	8000458.cif