Crystallography Open Database

Information card for entry 4132847

Preview

Coordinates	4132847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H83 Cl17 N4 O S6
Calculated formula	C94 H83 Cl17 N4 O S6
Title of publication	Proton-Coupled Redox Switching in an Annulated π-Extended Core-Modified Octaphyrin.
Authors of publication	Sarma, Tridib; Kim, Gakhyun; Sen, Sajal; Cha, Won-Young; Duan, Zhiming; Moore, Matthew D.; Lynch, Vincent M.; Zhang, Zhan; Kim, Dongho; Sessler, Jonathan L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	38
Pages of publication	12111 - 12119
a	12.5497 ± 0.0017 Å
b	16.7205 ± 0.0017 Å
c	49.892 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	10469 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2229
Residual factor for significantly intense reflections	0.1417
Weighted residual factors for significantly intense reflections	0.2946
Weighted residual factors for all reflections included in the refinement	0.3695
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242739 (current)	2019-11-26	cif/ Adding structures of 4132847 via cif-deposit CGI script.	4132847.cif