Crystallography Open Database

Information card for entry 1550485

Preview

Coordinates	1550485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H3 Cl O
Calculated formula	C67 H3 Cl O
SMILES	Clc1cc2C34c5c6c7c3c3c8c9c%10c3c3c%11c%12c(c%13c%14c%15c%12c%12c%16c%17c%18c%19c%20c%21c(c%14c(c5%13)c5c%21c%13c%14c%20c%20c%21c%22c%23c(c%18%20)c%17c%17c(c%10c%11c%12%17)c%23c9c%22c9c(c(c7c89)c%13c65)c%14%21)c%19c%15%16)C43C(=O)c2cc1
Title of publication	Retro Baeyer‒Villiger Reaction: Electrochemical Reduction of [60]Fullerene-Fused Lactones to [60]Fullerene-Fused Ketones
Authors of publication	Niu, Chuang; Zhou, Dian-Bing; Yang, Yong; Yin, Zheng-Chun; Wang, Guan-Wu
Journal of publication	Chemical Science
Year of publication	2019
a	10.1607 ± 0.0011 Å
b	9.8856 ± 0.0011 Å
c	16.4378 ± 0.0016 Å
α	90°
β	102.188 ± 0.01°
γ	90°
Cell volume	1613.9 ± 0.3 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.202
Weighted residual factors for all reflections included in the refinement	0.223
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213171 (current)	2019-01-17	cif/ Adding structures of 1550485 via cif-deposit CGI script.	1550485.cif