Crystallography Open Database

Information card for entry 7129227

Preview

Coordinates	7129227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O3
Calculated formula	C17 H15 N O3
SMILES	O=C1N(C(=O)[C@H]2[C@H]3C(=C[C@@H]([C@@H]12)C3)C(=O)c1ccccc1)C.O=C1N(C(=O)[C@@H]2[C@@H]3C(=C[C@H]([C@H]12)C3)C(=O)c1ccccc1)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	12.19847 ± 0.00017 Å
b	8.86563 ± 0.00012 Å
c	25.6419 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2773.1 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0466
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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.	7129227.cif