Crystallography Open Database

Information card for entry 7151038

Preview

Coordinates	7151038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36
Calculated formula	C34 H36
SMILES	C1(=C2/[C@H](Cc3ccc4ccccc4c23)C(C)(C)C)/[C@H](Cc2ccc3ccccc3c12)C(C)(C)C.C1(=C2/[C@@H](Cc3ccc4ccccc4c23)C(C)(C)C)/[C@@H](Cc2ccc3ccccc3c12)C(C)(C)C
Title of publication	Synthesis, stereochemistry, and photochemical and thermal behaviour of bis-tert-butyl substituted overcrowded alkenes.
Authors of publication	Ter Wiel, Matthijs K. J.; Kwit, Marcin G.; Meetsma, Auke; Feringa, Ben L.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	1
Pages of publication	87 - 96
a	7.2761 ± 0.0003 Å
b	19.4524 ± 0.0008 Å
c	36.24 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5129.3 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	2
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	0.0675
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180296 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/10.	7151038.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151038.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151038.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7151038.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151038.cif