Crystallography Open Database

Information card for entry 8106142

Preview

Coordinates	8106142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 N2 O6
Calculated formula	C42 H42 N2 O6
Title of publication	Crystal structure of diethyl 3,9-diphenyl-6,12-bis(3-methoxyphenyl)-3,9-diazahexacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,11-dicarboxylate, C42H42N2O6
Authors of publication	Zhu, Hao; Guo, Ying-Ying; Liu, Shan; Li, Yi-Fan; Lan, Han-Yang; Zhuang, Peng-Yu; Zhong, Qi-Di
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	2
Pages of publication	327 - 328
a	6.9848 ± 0.0014 Å
b	20.816 ± 0.004 Å
c	11.543 ± 0.002 Å
α	90°
β	99.745 ± 0.005°
γ	90°
Cell volume	1654.1 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.0487
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
279362 (current)	2022-11-17	cif/ Adding structures of 8106142 via cif-deposit CGI script.	8106142.cif