Crystallography Open Database

Information card for entry 8104952

Preview

Coordinates	8104952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N2 O2
Calculated formula	C26 H22 N2 O2
SMILES	c1(c(ccc(c1)C)O)/C=N/c1cc2ccccc2cc1/N=C/c1c(ccc(c1)C)O
Title of publication	The crystal structure of 2,2′-((1E,1′E)-(naphthalene-2,3 diylbis(azanylylidene)) bis(methanylylidene))bis(4-methylphenol), C26H22N2O2
Authors of publication	Ndlangamandla, Nqobile; Clayton, Hadley S.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	1
Pages of publication	27 - 29
a	6.2362 ± 0.0002 Å
b	16.3148 ± 0.0006 Å
c	20.0521 ± 0.0007 Å
α	90°
β	94.308 ± 0.001°
γ	90°
Cell volume	2034.38 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
274115 (current)	2022-03-30	cif/ Adding structures of 8104952 via cif-deposit CGI script.	8104952.cif