Crystallography Open Database

Information card for entry 8000436

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Structure parameters

Formula	C17 H16 F N O2
Calculated formula	C17 H16 F N O2
SMILES	N(C)(c1ccc(C(=O)/C=C(\O)c2cccc(F)c2)cc1)C
Title of publication	Engineering Mechanical Compliance of an Organic Compound toward Flexible Crystal Lasing Media.
Authors of publication	Chu, Xiaotong; Lu, Zhuoqun; Tang, Baolei; Liu, Bin; Ye, Kaiqi; Zhang, Hongyu
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Pages of publication	5433 - 5438
a	8.4897 ± 0.0006 Å
b	10.6452 ± 0.0006 Å
c	30.8917 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2791.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.05 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	0.0672
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	8000436.cif
253500	2020-06-27	cif/ Adding structures of 8000436 via cif-deposit CGI script.	8000436.cif