Crystallography Open Database

Information card for entry 4109231

Preview

Coordinates	4109231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H75 B11 N S
Calculated formula	C43 H75 B11 N S
SMILES	N1(c2ccc(cc2Sc2c1ccc(c2)C(C)(C)C)C(C)(C)C)C(C)C.c1ccccc1C.[B]1234([B]567([B]89%10([B]%11%12%13([B]%141([B]1%153([B]325([B]269([B]58%12([B]%11%141([B]%15325C)C)C)C)C)C)([C]47%10%13C)C)C)C)C)C
Title of publication	Continuum of Outer- and Inner-Sphere Mechanisms for Organic Electron Transfer. Steric Modulation of the Precursor Complex in Paramagnetic (Ion-Radical) Self-Exchanges
Authors of publication	Sergiy V. Rosokha; Jay K. Kochi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3683 - 3697
a	13.88 ± 0.03 Å
b	12.98 ± 0.03 Å
c	27.59 ± 0.04 Å
α	90°
β	101.11 ± 0.07°
γ	90°
Cell volume	4878 ± 17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.151
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	0.829
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
178838 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109231.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109231.cif
57986	2012-05-23	cif/ Adding structures of 4109231 via cif-deposit CGI script.	4109231.cif