Crystallography Open Database

Information card for entry 1542781

Preview

Coordinates	1542781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H42 N2 O8 Zn2
Calculated formula	C54 H42 N2 O8 Zn2
SMILES	[Zn]123([O]=C(O[Zn]([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)([O]=C(O3)c1ccccc1)[n]1ccc(cc1)/C=C/c1ccccc1)c1ccccc1)[n]1ccc(cc1)/C=C/c1ccccc1
Title of publication	Second harmonic generation from the `centrosymmetric' crystals
Authors of publication	Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	3
Pages of publication	317 - 321
a	24.817 ± 0.013 Å
b	12.241 ± 0.007 Å
c	15.714 ± 0.008 Å
α	90°
β	109.39 ± 0.011°
γ	90°
Cell volume	4503 ± 4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178178 (current)	2016-03-13	cif/ Adding structures of 1542779, 1542780, 1542781, 1542782, 1542783 via cif-deposit CGI script.	1542781.cif