Crystallography Open Database

Information card for entry 4003634

Preview

Coordinates	4003634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 O8
Calculated formula	C72 H78 O8
SMILES	O(c1c(OCCCC)c2c3c(OCCCC)c(OC)c4c5ccccc5c(c5c(OC)c(OCCCC)c(c6c(OCCCC)c(OC)c7c(c8ccccc8c1c7c26)c1c(cc(cc1C)C)C)c3c45)c1c(cc(cc1C)C)C)C
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	14.4186 ± 0.0006 Å
b	26.1598 ± 0.001 Å
c	16.3989 ± 0.0007 Å
α	90°
β	107.052 ± 0.003°
γ	90°
Cell volume	5913.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.2423
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2286
Weighted residual factors for all reflections included in the refinement	0.3278
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
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.	4003634.cif
254769	2020-08-04	cif/ Updating files of 4003630, 4003631, 4003632, 4003633, 4003634 Original log message: Adding full bibliography for 4003630--4003634.cif.	4003634.cif
254352	2020-07-17	cif/ Adding structures of 4003634 via cif-deposit CGI script.	4003634.cif