Crystallography Open Database

Information card for entry 4505297

Preview

Coordinates	4505297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H134 Cl4
Calculated formula	C98 H134 Cl2.802
Title of publication	Molecular Compasses and Gyroscopes: Engineering Molecular Crystals with Fast Internal Rotation
Authors of publication	Khuong, Tinh-Alfredo V.; Zepeda, Gerardo; Ruiz, Rebecca; Khan, Saeed I.; Garcia-Garibay, Miguel A.
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	1
Pages of publication	15
a	10.718 ± 0.002 Å
b	45.123 ± 0.01 Å
c	19.208 ± 0.004 Å
α	90°
β	101.884 ± 0.004°
γ	90°
Cell volume	9090 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2799
Residual factor for significantly intense reflections	0.1184
Weighted residual factors for significantly intense reflections	0.3018
Weighted residual factors for all reflections included in the refinement	0.3695
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
179587 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/52.	4505297.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505297.cif
51379	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505297 via cif-deposit CGI script.	4505297.cif