Crystallography Open Database

Information card for entry 1570558

Preview

Coordinates	1570558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C185 H151 N3
Calculated formula	C185 H151 N3
Title of publication	Cycl[2,2,4]azine-embedded non-alternant nanographenes containing fused antiaromatic azepine ring.
Authors of publication	Ruan, Lan; Luo, Wanhua; Zhang, Haifan; Liu, Peng; Shi, Yong; An, Peng
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	4
Pages of publication	1511 - 1519
a	11.1406 ± 0.0008 Å
b	16.2422 ± 0.0011 Å
c	35.82 ± 0.003 Å
α	96.234 ± 0.004°
β	92.497 ± 0.004°
γ	101.357 ± 0.004°
Cell volume	6303 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0951
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1929
Weighted residual factors for all reflections included in the refinement	0.2109
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
289408 (current)	2024-02-04	cif/ Updating files of 1570558 Original log message: Adding full bibliography for 1570558.cif.	1570558.cif
288327	2023-12-15	cif/ Adding structures of 1570558 via cif-deposit CGI script.	1570558.cif