Crystallography Open Database

Information card for entry 4315176

Preview

Coordinates	4315176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H66 I N3 O4 S2 Sm
Calculated formula	C43 H56 I N3 O2 S2 Sm
SMILES	C12C(c3c4c1cccc4ccc3)=[N](c1c(cccc1C(C)C)C(C)C)[Sm]13([N]=2c2c(cccc2C(C)C)C(C)C)([O](C)CC[O]1C)([S]=C(N(C)C)S3)I
Title of publication	One- and Two-Electron-Transfer Reactions of (dpp-Bian)Sm(dme)3
Authors of publication	Igor L. Fedushkin; Olga V. Maslova; Markus Hummert; Herbert Schumann
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	2901 - 2910
a	35.918 ± 0.005 Å
b	16.717 ± 0.005 Å
c	28.031 ± 0.005 Å
α	90°
β	139.806 ± 0.005°
γ	90°
Cell volume	10862 ± 4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179231 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/51.	4315176.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315176.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315176.cif
8319	2011-02-04	../uploads/cif-deposit/cod/cif Adding structures of 4315176 via cif-deposit CGI script.	4315176.cif