Crystallography Open Database

Information card for entry 4027942

Preview

Coordinates	4027942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 Cl2 N2
Calculated formula	C30 H26 Cl2 N2
Title of publication	Search for Conglomerate in Set of [7]Helquat Salts: Multigram Resolution of Helicene-Viologen Hybrid by Preferential Crystallization
Authors of publication	Jan Vávra; Lukáš Severa; Ivana Císařová; Blanka Klepetářová; David Šaman; Dušan Koval; Václav Kašička; Filip Teplý
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	1329 - 1342
a	11.4978 ± 0.001 Å
b	11.519 ± 0.0013 Å
c	18.4158 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2439 ± 0.4 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.1307
Residual factor for significantly intense reflections	0.0986
Weighted residual factors for all reflections	0.0908
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	0.9865
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178458 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/79.	4027942.cif
93993	2014-01-21	cif/ Adding structures of 4027942 via cif-deposit CGI script.	4027942.cif