Crystallography Open Database

Information card for entry 4003632

Preview

Coordinates	4003632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 O8
Calculated formula	C72 H78 O8
Title of publication	Large Aromatic Hydrocarbon Radical Cation with Global Aromaticity and State-Associated Magnetic Activity
Authors of publication	Guo, Jing; Zhou, Cong; Xie, Sheng; Luo, Shenglian; Gopalakrishna, Tullimilli Y.; Sun, Zhe; Jouha, Jabrane; Wu, Jishan; Zeng, Zebing
Journal of publication	Chemistry of Materials
Year of publication	2020
Journal volume	32
Journal issue	14
Pages of publication	5927 - 5936
a	15.3015 ± 0.0005 Å
b	22.8272 ± 0.0006 Å
c	18.6041 ± 0.0005 Å
α	90°
β	110.21 ± 0.001°
γ	90°
Cell volume	6098.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1274
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1864
Weighted residual factors for all reflections included in the refinement	0.2308
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257103 (current)	2020-10-04	cif/ Updating files of 4003630, 4003631, 4003632, 4003633, 4003634 Original log message: Adding full bibliography for 4003630--4003634.cif.	4003632.cif
254769	2020-08-04	cif/ Updating files of 4003630, 4003631, 4003632, 4003633, 4003634 Original log message: Adding full bibliography for 4003630--4003634.cif.	4003632.cif
254350	2020-07-17	cif/ Adding structures of 4003632 via cif-deposit CGI script.	4003632.cif