Crystallography Open Database

Information card for entry 1543142

Preview

Coordinates	1543142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H21 Cl F5 N
Calculated formula	C90 H21 Cl F5 N
SMILES	ClC12C34NC53C3=C1C1(c6ccc(F)cc6)c6c7C3(c3ccc(F)cc3)c3c8C5(c5ccc(F)cc5)c5c9C4(c4ccc(F)cc4)c4c%10C2(c2ccc(F)cc2)c2c1c1c6c6c%11c7c3c3c7c8c5c5c8c9c4c4c9c%10c2c2c1c1c6c6c%11c3c3c7c5c5c8c4c4c9c2c1c1c6c3c5c41
Title of publication	Preparation of Azafullerene C59NR5 and Fullerene Derivative C60NAr5 with a Pyridine Moiety on the Cage Skeleton.
Authors of publication	Lou, Ning; Li, Yanbang; Cui, Chengxing; Liu, Yajun; Gan, Liangbing
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	2236 - 2239
a	13.9563 ± 0.0009 Å
b	14.4188 ± 0.001 Å
c	15.4405 ± 0.0011 Å
α	91.044 ± 0.006°
β	108.456 ± 0.006°
γ	109.296 ± 0.006°
Cell volume	2755.5 ± 0.4 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	0.1451
Residual factor for significantly intense reflections	0.0976
Weighted residual factors for significantly intense reflections	0.2564
Weighted residual factors for all reflections included in the refinement	0.2894
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
184997 (current)	2016-08-05	cif/ Updating files of 1543142 Original log message: Adding full bibliography for 1543142.cif.	1543142.cif
182207	2016-04-20	cif/ Adding structures of 1543142 via cif-deposit CGI script.	1543142.cif