Crystallography Open Database

Information card for entry 4109278

Preview

Coordinates	4109278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H36 O2
Calculated formula	C67 H36 O2
SMILES	O1[C@@H]2c3c([C@H]1C1=C2c2c(C4=C(c5c1cccc5)[C@H]1O[C@@H]4c4c1c1ccc5ccc6ccc7ccc4c4c1c5c6c74)cccc2)c1ccc2ccc4ccc5ccc3c3c5c4c2c13.c1(ccccc1)C
Title of publication	A Double Concave Hydrocarbon Buckycatcher
Authors of publication	Andrzej Sygula; Frank R. Fronczek; Renata Sygula; Peter W. Rabideau; Marilyn M. Olmstead
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3842 - 3843
a	12.3573 ± 0.0014 Å
b	13.9491 ± 0.0012 Å
c	25.209 ± 0.003 Å
α	90°
β	99.277 ± 0.005°
γ	90°
Cell volume	4288.5 ± 0.8 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.074
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178838 (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 4/10/92.	4109278.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109278.cif
58042	2012-05-23	cif/ Adding structures of 4109278 via cif-deposit CGI script.	4109278.cif