Crystallography Open Database

Information card for entry 7128925

Preview

Coordinates	7128925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H50
Calculated formula	C65 H50
SMILES	c12c(cc3c4c1cccc4c(c1c3c3c(cc1)cccc3)c1c(cc(cc1C)C)C)c1c3c(c2)c2c(c(c3ccc1)c1c(cc(cc1C)C)C)ccc1c2cccc1.c1ccccc1C
Title of publication	Stable and twisted 5,6:12,13-dinaphthozethrene from angular π-extension.
Authors of publication	Hu, Jinlian; Xiang, Qin; Xu, Jun; Xu, Zhanqiang; Chen, Guang; Sun, Zhe
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	76
Pages of publication	9712 - 9715
a	19.3179 ± 0.0001 Å
b	11.156 ± 0.0001 Å
c	27.3475 ± 0.0002 Å
α	90°
β	101.707 ± 0.001°
γ	90°
Cell volume	5771.07 ± 0.08 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	2
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	0.0515
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
269636 (current)	2021-10-06	cif/ Updating files of 7128925 Original log message: Adding full bibliography for 7128925.cif.	7128925.cif
268366	2021-09-03	cif/ Adding structures of 7128925 via cif-deposit CGI script.	7128925.cif