Crystallography Open Database

Information card for entry 4114447

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Structure parameters

Formula	C28 H24
Calculated formula	C28 H24
SMILES	C[C@@H]1Cc2ccc3ccccc3c2C1=C1c2c3ccccc3ccc2C[C@H]1C.C[C@H]1Cc2ccc3ccccc3c2C1=C1c2c3ccccc3ccc2C[C@@H]1C
Title of publication	Increased Speed of Rotation for the Smallest Light-Driven Molecular Motor
Authors of publication	Matthijs K. J. ter Wiel; Richard A. van Delden; Auke Meetsma; Ben L. Feringa
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15076 - 15086
a	9.3938 ± 0.0005 Å
b	18.939 ± 0.001 Å
c	21.924 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3900.5 ± 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	0.0504
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114447.cif
178915	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44.	4114447.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114447.cif
67773	2012-10-04	cif/ Adding structures of 4114447 via cif-deposit CGI script.	4114447.cif