Crystallography Open Database

Information card for entry 8107253

Preview

Coordinates	8107253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H29 N5 O2
Calculated formula	C41 H29 N5 O2
SMILES	O=C(Nc1c(/N=C/c2c3c(cccc3)ccc2)cccc1)c1nc(C(=O)Nc2c(/N=C/c3c4ccccc4ccc3)cccc2)ccc1
Title of publication	Crystal structure of N 2,N 6-bis(2-(((E)-naphthalen-1-ylmethylene)amino)phenyl)pyridine-2,6-dicarboxamide, C41H29N5O2
Authors of publication	Zhao, Wen-Ze
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	923 - 925
a	12.4919 ± 0.001 Å
b	19.401 ± 0.0015 Å
c	13.2741 ± 0.0011 Å
α	90°
β	103.319 ± 0.002°
γ	90°
Cell volume	3130.5 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300.02 K
Number of distinct elements	4
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	0.1056
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
283959 (current)	2023-05-23	cif/ Adding structures of 8107253 via cif-deposit CGI script.	8107253.cif