Crystallography Open Database

Information card for entry 7242563

Preview

Coordinates	7242563.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TBOP
Chemical name	2,8-bis((E)-2-(pyridin-2-yl)vinyl)-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine
Formula	C29 H24 N4
Calculated formula	C29 H24 N4
SMILES	n1ccccc1/C=C/c1cc2c(N3CN(C2)c2c(C3)cc(cc2)/C=C/c2ncccc2)cc1
Title of publication	Design, synthesis, and characterization of pyridine-containing organic crystals with different substitution positions using solvothermal method
Authors of publication	Wu, Jiasheng; Zou, Jiacheng; Zhuge, Xiangxue; Jia, Zhitai; Lin, Na; Yuan, Chunxue
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	17
Pages of publication	3152 - 3159
a	15.6255 ± 0.001 Å
b	6.0517 ± 0.0004 Å
c	47.672 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4507.9 ± 0.6 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.173
Weighted residual factors for all reflections included in the refinement	0.192
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
264894 (current)	2021-05-05	cif/ Updating files of 7242563, 7242564, 7242565, 7242566 Original log message: Adding full bibliography for 7242563--7242566.cif.	7242563.cif
263468	2021-03-31	cif/ Adding structures of 7242563, 7242564, 7242565, 7242566 via cif-deposit CGI script.	7242563.cif