Crystallography Open Database

Information card for entry 1555340

Preview

Coordinates	1555340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H22 O S2
Calculated formula	C81 H22 O S2
SMILES	O=C1[C@@H]2C34C5(c6c7C8(c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%16c%16c%20c%21c%22c%16c%15c(c%15c9c9c(c%22%15)c%15c%21c%16c%21c%20c%19c%19c%21c%20c%21c%16c%15c(c79)c6c%21c3c%20C3(c6c(c(c%13%17)c%12c(c5c8%11)c46)c%18c%193)Cc3ccccc3)c%10%14)Cc3ccccc3)[C@H]1CCC2.S=C=S
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	45.917 ± 0.004 Å
b	10.214 ± 0.0009 Å
c	19.5587 ± 0.0017 Å
α	90°
β	104.361 ± 0.002°
γ	90°
Cell volume	8886.3 ± 1.3 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1478
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
238513 (current)	2019-11-24	cif/ Adding structures of 1555340 via cif-deposit CGI script.	1555340.cif