Crystallography Open Database

Information card for entry 4128675

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Structure parameters

Formula	C30 H20 Br2
Calculated formula	C30 H20 Br2
SMILES	Brc1cc2C(c3cc(Br)c4cccc5c6cccc1c6c2c3c45)c1c(cc(cc1C)C)C
Title of publication	Dicyclopenta[4,3,2,1- ghi:4',3',2',1'- pqr]perylene: A Bowl-Shaped Fragment of Fullerene C<sub>70</sub> with Global Antiaromaticity.
Authors of publication	Zou, Ya; Zeng, Wangdong; Gopalakrishna, Tullimilli Y.; Han, Yi; Jiang, Qing; Wu, Jishan
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	18
Pages of publication	7266 - 7270
a	8.8193 ± 0.0011 Å
b	10.9345 ± 0.0012 Å
c	11.7593 ± 0.0012 Å
α	95.837 ± 0.004°
β	91.786 ± 0.004°
γ	109.762 ± 0.003°
Cell volume	1059.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4128675.cif
221756	2019-11-03	cif/ Adding structures of 4128675 via cif-deposit CGI script.	4128675.cif