Crystallography Open Database

Information card for entry 1573803

Preview

Coordinates	1573803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20
Calculated formula	C24 H20
SMILES	c12ccc3cc1ccc(c2)CCc1ccc2cc(ccc2c1)CC3
Title of publication	On the nature of the triplet electronic states of naphthalene dimers.
Authors of publication	Martinez-Fernandez, L; Wu, Peicong; Bao, Lin-Tao; Wang, Xueli; Zhang, Rui-Hua; Wang, Wei; Yang, Hai-Bo; Chen, Jinquan; Improta, R.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	10
Pages of publication	4469 - 4479
a	8.4807 ± 0.0003 Å
b	8.4592 ± 0.0003 Å
c	11.4471 ± 0.0004 Å
α	90°
β	96.815 ± 0.003°
γ	90°
Cell volume	815.41 ± 0.05 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	2
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1073
Residual factor for significantly intense reflections	0.1071
Weighted residual factors for significantly intense reflections	0.2984
Weighted residual factors for all reflections included in the refinement	0.2985
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation probe	x-ray
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
298792 (current)	2025-04-05	cif/ Updating files of 1573801, 1573802, 1573803, 1573804 Original log message: Adding full bibliography for 1573801--1573804.cif.	1573803.cif
297527	2025-01-30	cif/ Adding structures of 1573801, 1573802, 1573803, 1573804 via cif-deposit CGI script.	1573803.cif