Crystallography Open Database

Information card for entry 4109185

Preview

Coordinates	4109185.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C60C6H4CCSiMe3_5_Me
Formula	C130 H84 Si5
Calculated formula	C130 H84 Si5
SMILES	C12(C3=C4C5=C1C1(c6c7C5(c5c8C4(c4c9C3(c3c%10C2(c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)C1CCC(CC1)CC[Si](C)(C)C)C1CCC(CC1)CC[Si](C)(C)C)C1CCC(CC1)CC[Si](C)(C)C)C1CCC(CC1)CC[Si](C)(C)C)C1CCC(CC1)CC[Si](C)(C)C)C.C1(CCCCC1)C.C1(CCCCC1)C
Title of publication	Lamellar Assembly of Conical Molecules Possessing a Fullerene Apex in Crystals and Liquid Crystals
Authors of publication	Yu-Wu Zhong; Yutaka Matsuo; Eiichi Nakamura
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3052 - 3053
a	14.449 Å
b	17.506 Å
c	23.235 Å
α	103.57°
β	100.73°
γ	105.18°
Cell volume	5318.23 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2962
Residual factor for significantly intense reflections	0.1777
Weighted residual factors for significantly intense reflections	0.4183
Weighted residual factors for all reflections included in the refinement	0.4836
Goodness-of-fit parameter for all reflections included in the refinement	1.304
Diffraction radiation probe	x-ray
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109185.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109185.cif
57940	2012-05-23	cif/ Adding structures of 4109185 via cif-deposit CGI script.	4109185.cif