Crystallography Open Database

Information card for entry 4077443

Preview

Coordinates	4077443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H76 Sm2
Calculated formula	C50 H76 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]2([c]3([c]4([c]5%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)CCC=C(C)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	37.985 ± 0.003 Å
b	10.0673 ± 0.0007 Å
c	24.5941 ± 0.0017 Å
α	90°
β	99.634 ± 0.001°
γ	90°
Cell volume	9272.3 ± 1.2 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	3
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	0.0624
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	4077443.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4077443.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077443.cif
54349	2012-04-24	cif/ Adding structures of 4077442, 4077443, 4077444 via cif-deposit CGI script.	4077443.cif