Crystallography Open Database

Information card for entry 1568273

Preview

Coordinates	1568273.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SQ1a
Formula	C32 H42 O4
Calculated formula	C32 H42 O4
Title of publication	Unveiling a new aspect of oxocarbons: open-shell character of 4- and 5-membered oxocarbon derivatives showing near-infrared absorption.
Authors of publication	Maeda, Takeshi; Oka, Taishi; Sakamaki, Daisuke; Fujiwara, Hideki; Suzuki, Naoya; Yagi, Shigeyuki; Konishi, Tatsuki; Kamada, Kenji
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	8
Pages of publication	1978 - 1985
a	9.0911 ± 0.0008 Å
b	15.1646 ± 0.001 Å
c	10.8715 ± 0.0008 Å
α	90°
β	90.782 ± 0.006°
γ	90°
Cell volume	1498.6 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281343 (current)	2023-03-04	cif/ Updating files of 1568273, 1568274, 1568275 Original log message: Adding full bibliography for 1568273--1568275.cif.	1568273.cif
280351	2023-01-17	cif/ Adding structures of 1568273, 1568274, 1568275 via cif-deposit CGI script.	1568273.cif