Crystallography Open Database

Information card for entry 7131717

Preview

Coordinates	7131717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H26
Calculated formula	C42 H26
SMILES	C1(=C2c3c(cccc3)C=Cc3c2cccc3)c2c(C(c3c1cccc3)=C1c3c(c4c1cccc4)cccc3)cccc2
Title of publication	Synthesis and structural evaluation of closed-shell folded and open-shell twisted hexabenzo[5.6.7]quinarene.
Authors of publication	Nishiuchi, Tomohiko; Uchida, Kazuyuki; Kubo, Takashi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	48
Pages of publication	7379 - 7382
a	26.2349 ± 0.0011 Å
b	10.4272 ± 0.0003 Å
c	24.3603 ± 0.001 Å
α	90°
β	123.766 ± 0.006°
γ	90°
Cell volume	5539.8 ± 0.5 Å³
Cell temperature	120.15 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
284865 (current)	2023-07-05	cif/ Updating files of 7131716, 7131717 Original log message: Adding full bibliography for 7131716--7131717.cif.	7131717.cif
284027	2023-05-27	cif/ Adding structures of 7131716, 7131717 via cif-deposit CGI script.	7131717.cif