Crystallography Open Database

Information card for entry 4314927

Preview

Coordinates	4314927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H142 N8 O Sm2 Th
Calculated formula	C114 H142 N8 O Sm2 Th
SMILES	[Th]12345678(N=C(Cc9ccccc9)c9cc%10[n]%11[Sm]%12%13%14%15%16%17%18%19([n]%20ccccc%10%20)([n]%10c(c%11c9)cccc%10)([c]9([c]%14([c]%13([c]%12([c]9%19C)C)C)CC)C)[c]9([c]%18([c]%17([c]%16([c]%159C)CC)C)C)C)(N=C(Cc9ccccc9)c9cc%10[n]%11[Sm]%12%13%14%15%16%17%18%19([n]%20ccccc%10%20)([n]%10c(c%11c9)cccc%10)([c]9([c]%15([c]%14([c]%13([c]%129CC)C)C)C)C)[c]9([c]%18([c]%17([c]%19([c]%169CC)C)C)C)C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.O(CC)CC
Title of publication	Comparative Study of f-Element Electronic Structure across a Series of Multimetallic Actinide and Lanthanoid-Actinide Complexes Possessing Redox-Active Bridging Ligands
Authors of publication	Eric J. Schelter; Ruilian Wu; Jacqueline M. Veauthier; Eric D. Bauer; Corwin H. Booth; Robert K. Thomson; Christopher R. Graves; Kevin D. John; Brian L. Scott; Joe D. Thompson; David E. Morris; Jaqueline L. Kiplinger
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1995 - 2007
a	16.8994 ± 0.0017 Å
b	18.7407 ± 0.0019 Å
c	33.271 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10537.1 ± 1.8 Å³
Cell temperature	141 ± 2 K
Ambient diffraction temperature	141 ± 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	0.1247
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
179229 (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 4/31/49.	4314927.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314927.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314927.cif
8070	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314927 via cif-deposit CGI script.	4314927.cif