Crystallography Open Database

Information card for entry 1552990

Preview

Coordinates	1552990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H34 Cl6 N2 O6
Calculated formula	C83 H32 Cl6 N2 O6
SMILES	C1(=O)C2=C3C(C(=O)N1c1ccc(cc1)C(C)(C)C)=C1c4c5C3(c3c(ccc(c3)C(C)(C)C)N2)c2c3C(=O)c6c7C(=O)c8c9C(=O)c%10c1c1c4c4c%11c5c2c2c5c3c6c3c6c7c8c7c8c9c%10c9c1c1c4c4c%11c2c2c5c3c3c6c7c5c8c9c1c1c4c2c3c51.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.O
Title of publication	A green fullerene derivative as a fluoride ion sensor
Authors of publication	Xu, Liang; Liang, Sisi; Gan, Liangbing
Journal of publication	Organic Chemistry Frontiers
Year of publication	2014
Journal volume	1
Journal issue	6
Pages of publication	652
a	10.2605 ± 0.0006 Å
b	16.8131 ± 0.0009 Å
c	17.3175 ± 0.001 Å
α	101.471 ± 0.005°
β	103.442 ± 0.005°
γ	99.53 ± 0.005°
Cell volume	2776.4 ± 0.3 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1254
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.2565
Weighted residual factors for all reflections included in the refinement	0.2844
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
232938 (current)	2019-11-23	cif/ Adding structures of 1552990 via cif-deposit CGI script.	1552990.cif