Crystallography Open Database

Information card for entry 8104695

Preview

Coordinates	8104695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 N2 O2
Calculated formula	C32 H32 N2 O2
SMILES	Oc1c(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cccc(c2O)CC)c2ccccc2)cccc1CC
Title of publication	Crystal structure of 6,6′-((1E, 1′E)-(((1R, 2R)-1,2-diphenylethane-1,2-diyl) bis(azanylylidene))bis(methanylylidene))bis(2-ethylphenol), C32H32N2O2
Authors of publication	Xu, Zeng-Bing; He, Jing-Yuan; Shi, Da-Bin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	731 - 733
a	9.7892 ± 0.00012 Å
b	12.71913 ± 0.00014 Å
c	20.9423 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2607.53 ± 0.06 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273556 (current)	2022-03-09	cif/ Adding structures of 8104695 via cif-deposit CGI script.	8104695.cif