Crystallography Open Database

Information card for entry 7121269

Preview

Coordinates	7121269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H64 N4
Calculated formula	C69 H64 N4
SMILES	N(c1ccc(C(=C2c3c(cccc3)C(c3c2cccc3)=C2c3ccccc3C(c3ccccc23)=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1)(C)C.c1ccccc1C
Title of publication	Tetrabenzo-Chichibabin's hydrocarbons: substituent effects and unusual thermochromic and thermomagnetic behaviours.
Authors of publication	Jiang, Chuanling; Bang, Yawen; Wang, Xinhao; Lu, Xuefeng; Lim, Zhenglong; Wei, Haipeng; El-Hankari, Samir; Wu, Jishan; Zeng, Zebing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	19
Pages of publication	2389 - 2392
a	12.4719 ± 0.0005 Å
b	16.0534 ± 0.0008 Å
c	17.5659 ± 0.0008 Å
α	95.63 ± 0.002°
β	96.899 ± 0.002°
γ	112.346 ± 0.002°
Cell volume	3189.5 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130.02 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	0.1868
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.2689
Weighted residual factors for all reflections included in the refinement	0.3167
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
228259 (current)	2019-11-17	cif/ Updating files of 7121266, 7121267, 7121268, 7121269 Original log message: Adding full bibliography for 7121266--7121269.cif.	7121269.cif
206377	2018-02-13	cif/ Adding structures of 7121266, 7121267, 7121268, 7121269 via cif-deposit CGI script.	7121269.cif