Crystallography Open Database

Information card for entry 1543685

Preview

Coordinates	1543685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 N2 O4
Calculated formula	C40 H44 N2 O4
SMILES	O=C1N(C(=O)c2c3c4c1c1cccccc1c4C(=O)N(C(=O)c3c1c2ccccc1)CCCCCCCC)CCCCCCCC
Title of publication	Biazulene diimides: a new building block for organic electronic materials
Authors of publication	Xin, Hanshen; Ge, Congwu; Yang, Xiaodi; Gao, Honglei; Yang, Xiaochun; Gao, Xike
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	11
Pages of publication	6701
a	10.124 ± 0.002 Å
b	10.455 ± 0.003 Å
c	17.03 ± 0.004 Å
α	90.017 ± 0.005°
β	94.225 ± 0.007°
γ	109.592 ± 0.006°
Cell volume	1693 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1956
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.2416
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
188061 (current)	2016-11-08	cif/ Updating files of 1543685 Original log message: Adding full bibliography for 1543685.cif.	1543685.cif
184536	2016-07-20	cif/ Adding structures of 1543685 via cif-deposit CGI script.	1543685.cif