Crystallography Open Database

Information card for entry 4030472

Preview

Coordinates	4030472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H10 O
Calculated formula	C78 H10 O
SMILES	C12(C3(c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c%11c%12c2c2c7c7c%10c%10c1c1c6c6c5c5c9c9c%13c%14c5c5c6c1c1c6c5c%14c5c(c%12c%12c5c6c(c%101)c7c2%12)c%13c%11c(c49)c38)OC)Cc1ccccc1
Title of publication	Electronic vs Steric Effects on the Stability of Anionic Species: A Case Study on the Ortho and Para Regioisomers of Organofullerenes.
Authors of publication	Chang, Wei-Wei; Li, Zong-Jun; He, Fa-Gui; Sun, Tao; Gao, Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	3
Pages of publication	1557 - 1563
a	10.9318 ± 0.0008 Å
b	17.8483 ± 0.0013 Å
c	20.0007 ± 0.0015 Å
α	90°
β	102.883 ± 0.001°
γ	90°
Cell volume	3804.2 ± 0.5 Å³
Cell temperature	187 ± 2 K
Ambient diffraction temperature	187 ± 2 K
Number of distinct elements	3
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	0.0774
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178483 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04.	4030472.cif
132940	2015-03-04	cif/ Updating files of 4030472 Original log message: Adding full bibliography for 4030472.cif.	4030472.cif
129920	2015-01-17	cif/ Adding structures of 4030472 via cif-deposit CGI script.	4030472.cif