Crystallography Open Database

Information card for entry 8000457

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Structure parameters

Formula	C16 H16 Cl N3 O
Calculated formula	C16 H16 Cl N3 O
SMILES	Clc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)N(C)C
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	15.198 ± 0.0009 Å
b	13.1294 ± 0.0008 Å
c	7.7881 ± 0.0005 Å
α	90°
β	98.169 ± 0.003°
γ	90°
Cell volume	1538.27 ± 0.16 Å³
Cell temperature	148.04 K
Ambient diffraction temperature	148.04 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	0.131
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	8000457.cif
258433	2020-10-17	cif/ Adding structures of 8000457, 8000458, 8000459, 8000460, 8000461 via cif-deposit CGI script.	8000457.cif