Crystallography Open Database

Information card for entry 7109122

Preview

Coordinates	7109122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H55 Cd2 N5 O19
Calculated formula	C37 H55 Cd2 N5 O19
Title of publication	A second-order nonlinear optical material with a hydrated homochiral helix obtained via spontaneous symmetric breaking crystallization from an achiral ligand
Authors of publication	Qingxiang Yang; Zhijun Chen; Jinsong Hu; Ying Hao; Yizhi Li; Qingyi Lu; Hegen Zheng
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	3585
a	9.612 ± 0.001 Å
b	16.4062 ± 0.0017 Å
c	14.7042 ± 0.0015 Å
α	90°
β	104.078 ± 0.001°
γ	90°
Cell volume	2249.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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