Crystallography Open Database

Information card for entry 8106712

Preview

Coordinates	8106712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 N O3
Calculated formula	C19 H13 N O3
SMILES	N(=O)(=O)C1=Cc2ccccc2OC1c1ccc2ccccc2c1
Title of publication	The pseudosymmetric crystal structure of 2-(2-naphthalenyl)-3-nitro-2H-1-benzopyran, C38H26N2O6
Authors of publication	Hong, Zhi; Zhan, Yan-Li; Yu, Dang-Ran; Li, Ying; Yuan, Wen-Jia; Zhang, Hong-Yu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	893 - 895
a	9.4457 ± 0.0006 Å
b	11.052 ± 0.0007 Å
c	14.6746 ± 0.0009 Å
α	100.779 ± 0.001°
β	102.738 ± 0.001°
γ	93.065 ± 0.001°
Cell volume	1460.68 ± 0.16 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0911
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
280813 (current)	2023-02-08	cif/ Adding structures of 8106712 via cif-deposit CGI script.	8106712.cif