Crystallography Open Database

Information card for entry 4127242

Preview

Coordinates	4127242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 O4
Calculated formula	C16 H15 N3 O4
SMILES	O(C(=O)/C(=N\Nc1ccccc1)c1ccc(N(=O)=O)cc1)CC
Title of publication	Structure Property Analysis of the Solution and Solid-State Properties of Bistable Photochromic Hydrazones.
Authors of publication	Shao, Baihao; Qian, Hai; Li, Quan; Aprahamian, Ivan
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8364 - 8371
a	19.898 ± 0.004 Å
b	20.674 ± 0.004 Å
c	7.2318 ± 0.0013 Å
α	90°
β	91.89 ± 0.002°
γ	90°
Cell volume	2973.3 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1196
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1993
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
223192 (current)	2019-11-04	cif/ Updating files of 4127241, 4127242, 4127243, 4127244, 4127245, 4127246, 4127247 Original log message: Adding full bibliography for 4127241--4127247.cif.	4127242.cif
215089	2019-05-13	cif/ Adding structures of 4127242 via cif-deposit CGI script.	4127242.cif