Crystallography Open Database

Information card for entry 4347805

Preview

Coordinates	4347805.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C60PNO
Formula	C70 H9 Cl2 N O4
Calculated formula	C70 H9 Cl2 N O4
SMILES	N1=C(C23c4c5c6c7C2(O1)c1c2c8c3c3c4c4c9c5c5c6c6c%10c7c1c1c7c2c2c8c8c3c3c4c4c9c9c5c5c6c6c%10c1c1c7c7c2c2c%10c%11c%12c%13c(c6c1c%13c7%10)c5c9c%12c4c%11c3c82)c1c(OC)c(Cl)c(OC)c(Cl)c1OC
Title of publication	Regioselective Synthesis and Crystallographic Characterization of Isoxazoline-Ring-Fused Derivatives of Sc3N@Ih-C80 and C60.
Authors of publication	Bao, Lipiao; Chen, Muqing; Shen, Wangqiang; Pan, Changwang; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.; Akasaka, Takeshi; Lu, Xing
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	9
Pages of publication	4075 - 4077
a	9.8893 ± 0.0013 Å
b	13.0757 ± 0.0018 Å
c	29.424 ± 0.004 Å
α	90°
β	90.938 ± 0.003°
γ	90°
Cell volume	3804.3 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0624
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1835
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
232512 (current)	2019-11-23	cif/ Adding structures of 4347805 via cif-deposit CGI script.	4347805.cif