Crystallography Open Database

Information card for entry 4077442

Preview

Coordinates	4077442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H68 Sm2
Calculated formula	C45 H68 Sm2
SMILES	[Sm]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)[CH2]1[Sm]2345678%10%11%12([c]%13([c]5([c]4([c]3([c]2%13C)C)C)C)C)([c]2([c]6([c]7([c]8([c]%102C)C)C)C)C)[CH]91[C]%11(=[CH2]%12)C
Title of publication	Reactivity of the Substituted Butadienes, Isoprene and Myrcene, with Decamethylsamarocene
Authors of publication	Evans, William J.; Giarikos, Dimitrios G.; Robledo, Christopher B.; Leong, Voon S.; Ziller, Joseph W.
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	26
Pages of publication	5648
a	18.8904 ± 0.0017 Å
b	18.4966 ± 0.0017 Å
c	23.594 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8243.9 ± 1.3 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178663 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/74.	4077442.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077442.cif
54349	2012-04-24	cif/ Adding structures of 4077442, 4077443, 4077444 via cif-deposit CGI script.	4077442.cif