Crystallography Open Database

Information card for entry 4110952

Preview

Coordinates	4110952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51.5 H60 Cl N5 O5 S2
Calculated formula	C49 H54 Cl N5 O5 S2
Title of publication	Inverted Sapphyrin: A New Family of Doubly N-Confused Expanded Porphyrins
Authors of publication	Jonathan L. Sessler; Dong-Gyu Cho; Marcin Stępień; Vincent Lynch; Jacek Waluk; Zin Seok Yoon; Dongho Kim
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12640 - 12641
a	11.657 ± 0.0007 Å
b	15.466 ± 0.001 Å
c	15.86 ± 0.001 Å
α	62.647 ± 0.003°
β	76.458 ± 0.003°
γ	89.571 ± 0.003°
Cell volume	2452.4 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.172
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.1772
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4110952.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110952.cif
59996	2012-06-14	cif/ Adding structures of 4110952 via cif-deposit CGI script.	4110952.cif