Crystallography Open Database

Information card for entry 7117107

Preview

Coordinates	7117107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H26 F10 O4
Calculated formula	C106 H26 F10 O4
SMILES	Cc1ccccc1.o1c2C=c3oc(=C(c4oc(C=c5oc(cc5)=C(c1cc2)c1c(c(c(c(c1F)F)F)F)F)cc4)c1c(c(c(c(c1F)F)F)F)F)cc3.c12c3c4c5c6c7c8c9c%10c%11c(c1c1c%12c%11c%11c%13c%14c%15c%16c%17c%18c%15c%11c%12c%11c%18c%12c%15c%11c1c2c1c4c2c4c5c5c7c7c%11c(c%16c%16c%18c%17c%12c(c%18c4c5c%11%16)c2c%151)c%14c(c87)c%10%13)c9c36.c1(ccccc1)C
Title of publication	Non-covalent composites of antiaromatic isophlorin-fullerene
Authors of publication	Baddigam Kiran Reddy; Santosh C. Gadekar; Venkataramanarao G. Anand
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	8276
a	27.439 ± 0.004 Å
b	9.7293 ± 0.0013 Å
c	23.787 ± 0.003 Å
α	90°
β	97.272 ± 0.003°
γ	90°
Cell volume	6299.2 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0993
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1794
Weighted residual factors for all reflections included in the refinement	0.1995
Goodness-of-fit parameter for all reflections included in the refinement	1.214
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
180285 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/71.	7117107.cif
135569	2015-05-05	cif/ Adding structures of 7117102, 7117103, 7117104, 7117105, 7117106, 7117107 via cif-deposit CGI script.	7117107.cif