Crystallography Open Database

Information card for entry 7129225

Preview

Coordinates	7129225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H12 O
Calculated formula	C69 H12 O
SMILES	O=C(C1=C[C@H]2C34c5c6c7c3c3c8c9c7c7c%10c6c6c%11c5c5c%12c%13c%14c%15c5c%11c5c%11c6c%10c6c%10c%16c%17c%18c%19c%20c%21c(c3c(C4%12[C@@H]1C2)c%13c%21c1c%20c2c3c4c(c%11c6c%16c4c%182)c5c%15c3c%141)c8c%19c%17c9c7%10)C(C)C.O=C(C1=C[C@@H]2C34c5c6c7c3c3c8c9c7c7c%10c6c6c%11c5c5c%12c%13c%14c%15c5c%11c5c%11c6c%10c6c%10c%16c%17c%18c%19c%20c%21c(c3c(C4%12[C@H]1C2)c%13c%21c1c%20c2c3c4c(c%11c6c%16c4c%182)c5c%15c3c%141)c8c%19c%17c9c7%10)C(C)C
Title of publication	Unexpected Diels-Alder reaction of [60]fullerene with electron-deficient ferrocenes as cyclopentadiene surrogates
Authors of publication	Wang, Guan-Wu; Liu, Zhan; Yin, Zheng-Chun; Lu, Wen-Qiang; Zhou, Dian-Bing
Journal of publication	Chemical Communications
Year of publication	2021
a	14.2005 ± 0.0002 Å
b	14.0514 ± 0.0002 Å
c	33.8218 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6748.7 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.1954
Weighted residual factors for all reflections included in the refinement	0.1991
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
270599 (current)	2021-11-12	cif/ Adding structures of 7129225, 7129226, 7129227 via cif-deposit CGI script.	7129225.cif