Crystallography Open Database

Information card for entry 7234636

Preview

Coordinates	7234636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H33 N3
Calculated formula	C46 H33 N3
SMILES	n1c(c2ccccc2)c(nc(c1c1ccc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1)c1ccccc1
Title of publication	Triphenylamine-functionalized tetraphenylpyrazine: facile preparation and multifaceted functionalities
Authors of publication	Ming Chen; Han Nie; Bo Song; Lingzhi Li; Jing Zhi Sun; Anjun Qin; Ben Zhong Tang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	2901 - 2908
a	10.093 ± 0.0007 Å
b	10.8435 ± 0.0006 Å
c	16.7973 ± 0.001 Å
α	84.075 ± 0.005°
β	86.526 ± 0.005°
γ	67.905 ± 0.006°
Cell volume	1693.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0954
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219363 (current)	2019-10-15	cif/ Adding structures of 7234636 via cif-deposit CGI script.	7234636.cif