Crystallography Open Database

Information card for entry 1559104

Preview

Coordinates	1559104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C154 H176 Br4 F8 N8 O8 Si4
Calculated formula	C154 H176 Br4 F8 N8 O8 Si4
SMILES	C1(=O)c2c(c(c3C(=O)N(C(=O)c4c5nc6c(nc5c(C(=O)N1CCCCCCCC)c2c34)[C@@H]1c2c(c3cc4c(F)c(F)c(F)c(F)c4cc3c(c2[C@H]6[C@H]2c3nc4c(c5C(=O)N(C(=O)c6c(c(c7C(=O)N(C(=O)c4c7c56)CCCCCCCC)Br)Br)CCCCCCCC)nc3[C@@H]1c1c2c(c2cc3c(F)c(F)c(F)c(F)c3cc2c1C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)CCCCCCCC)Br)Br.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Regiocontrolled Dimerization of Asymmetric Diazaheptacene Derivatives Toward X-shaped Porous Semiconductors
Authors of publication	Zhang , Guowei; Zhang, Lei; Lv, Aifeng; Yang, Xingzhou; Zheng, Yonghao; Gu, Wen; Xue, Ning
Journal of publication	Chemical Science
Year of publication	2020
a	26.37 ± 0.002 Å
b	26.4347 ± 0.001 Å
c	24.2245 ± 0.0019 Å
α	90°
β	120.504 ± 0.008°
γ	90°
Cell volume	14549 ± 2 Å³
Cell temperature	169.99 ± 0.13 K
Ambient diffraction temperature	169.99 ± 0.13 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1675
Residual factor for significantly intense reflections	0.1345
Weighted residual factors for significantly intense reflections	0.347
Weighted residual factors for all reflections included in the refinement	0.3635
Goodness-of-fit parameter for all reflections included in the refinement	2.092
Diffraction radiation probe	x-ray
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
256483 (current)	2020-09-17	cif/ Adding structures of 1559103, 1559104, 1559105 via cif-deposit CGI script.	1559104.cif