Crystallography Open Database

Information card for entry 4105695

Preview

Coordinates	4105695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H29 N O4 S
Calculated formula	C90 H29 N O4 S
SMILES	N1(S(=O)(=O)c2ccc(cc2)C)C23C41C15C(=C(c6ccc(cc6)OC)C61c1c2c2c7c8c1c1c6c6c9c5c5c4c4c%10c3c2c2c3c7c7c8c8c1c1c6c6c9c9c5c5c4c4c%10c2c2c3c3c7c7c8c1c1c6c6c9c5c5c4c2c2c5c6c1c7c32)c1ccc(cc1)OC.c1(ccccc1)C
Title of publication	Aziridinofullerene: A Versatile Platform for Functionalized Fullerenes
Authors of publication	Masakazu Nambo; Yasutomo Segawa; Kenichiro Itami
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	2402 - 2405
a	16.285 ± 0.01 Å
b	19.242 ± 0.011 Å
c	17.514 ± 0.011 Å
α	90°
β	111.145 ± 0.006°
γ	90°
Cell volume	5119 ± 5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.3182
Residual factor for significantly intense reflections	0.2606
Weighted residual factors for significantly intense reflections	0.5721
Weighted residual factors for all reflections included in the refinement	0.5962
Goodness-of-fit parameter for all reflections included in the refinement	1.857
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178802 (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 4/10/56.	4105695.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105695.cif
52456	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105695 via cif-deposit CGI script.	4105695.cif