Crystallography Open Database

Information card for entry 4026997

Preview

Coordinates	4026997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63.5 H47 N2 O12.5
Calculated formula	C63.5 H47 N2 O12.5
Title of publication	Apical Functionalization of Chiral Heterohelicenes
Authors of publication	Sravan K. Surampudi; G. Nagarjuna; Daiki Okamoto; Piyali D. Chaudhuri; D. Venkataraman
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2074 - 2079
a	20.919 ± 0.0009 Å
b	24.1923 ± 0.0016 Å
c	15.2145 ± 0.0007 Å
α	90°
β	121.565 ± 0.003°
γ	90°
Cell volume	6560.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1101
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.2725
Weighted residual factors for all reflections included in the refinement	0.2931
Goodness-of-fit parameter for all reflections included in the refinement	1.304
Diffraction radiation probe	x-ray
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026997.cif
81062	2013-04-13	cif/ Adding structures of 4026997 via cif-deposit CGI script.	4026997.cif