Crystallography Open Database

Information card for entry 1572007

1572006 << 1572007 >> 1572008

Preview

Coordinates	1572007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H50
Calculated formula	C46 H50
SMILES	CCCCCCCCc1c2cccccc2c2c1c1cc3ccc4c5c(c(CCCCCCCC)c4c3cc1cc2)ccccc5
Title of publication	Heptacyclic aromatic hydrocarbon isomers with two azulene units fused.
Authors of publication	Guo, Jianwen; Du, Fangxin; Yu, Bo; Du, Pengcheng; Li, Haoyuan; Zhang, Jianhua; Xin, Hanshen
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	31
Pages of publication	12589 - 12597
a	5.4401 ± 0.0002 Å
b	9.123 ± 0.0003 Å
c	17.9486 ± 0.0006 Å
α	101.504 ± 0.003°
β	95.881 ± 0.002°
γ	94.474 ± 0.002°
Cell volume	863.86 ± 0.05 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294479 (current)	2024-09-06	cif/ Updating files of 1572007 Original log message: Adding full bibliography for 1572007.cif.	1572007.cif
292643	2024-06-29	cif/ Adding structures of 1572007 via cif-deposit CGI script.	1572007.cif