Crystallography Open Database

Information card for entry 1555342

Preview

Coordinates	1555342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H24 O
Calculated formula	C80 H24 O
SMILES	c1(ccccc1)CC12c3c4C5(C6C(=O)CCCC6)c6c1c1c7c2c2c8c9c7c7c%10c%11c%12c%13c%14c%15c%16c(c6c%14c1c7%13)c5c1c5c4c4c3c2c2c8c3c(c9%10)c6c%11c7c8c9c(c%16c1c1c5c5c4c2c2c5c(c91)c8c6c32)c%15c%127.c1(ccccc1)C
Title of publication	Base-Promoted Consecutive Enolate Addition Reaction of [60]Fullerene with Ketones.
Authors of publication	Chen, Si; Li, Zong-Jun; Li, Shu-Hui; Gao, Xiang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5192 - 5195
a	14.971 ± 0.0007 Å
b	17.4948 ± 0.001 Å
c	16.7353 ± 0.0009 Å
α	90°
β	107.46 ± 0.006°
γ	90°
Cell volume	4181.3 ± 0.4 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 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	0.0862
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
238517 (current)	2019-11-24	cif/ Adding structures of 1555342 via cif-deposit CGI script.	1555342.cif