Crystallography Open Database

Information card for entry 7042428

Preview

Coordinates	7042428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H78 N22 O10 Zn2
Calculated formula	C96 H78 N22 O10 Zn2
Title of publication	A second-order nonlinear optical material with a 5-fold interpenetrating diamondoid framework based on two achiral precursors: spontaneous resolution to absolute chiral induction.
Authors of publication	Shi, Zhenzhen; Qin, Ling; Zheng, Hegen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	14
Pages of publication	4589 - 4594
a	9.3086 ± 0.0004 Å
b	21.1829 ± 0.0008 Å
c	21.456 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4230.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0609
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
196438 (current)	2017-05-06	cif/ Updating files of 7042428, 7042429 Original log message: Adding full bibliography for 7042428--7042429.cif.	7042428.cif
194178	2017-03-11	cif/ Adding structures of 7042428, 7042429 via cif-deposit CGI script.	7042428.cif