Crystallography Open Database

Information card for entry 1573784

Preview

Coordinates	1573784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H80 B2 N4 P2 Si2
Calculated formula	C54 H80 B2 N4 P2 Si2
SMILES	[B]12(N(c3c(cccc3C(C)C)C(C)C)C(=N[P]1(C(C)(C)C)C(C)(C)C)c1ccccc1)[Si]1[B]3(N(c4c(cccc4C(C)C)C(C)C)C(=N[P]3(C(C)(C)C)C(C)(C)C)c3ccccc3)[Si]2=1
Title of publication	A silicon analogue of a fused bicyclic borirene derivative.
Authors of publication	Phang, Si Jia Isabel; Zhang, Zheng-Feng; Wu, Chi-Shiun; Wong, Zhen Xuan; Su, Ming-Der; So, Cheuk-Wai
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	10
Pages of publication	4512 - 4518
a	9.951 ± 0.0004 Å
b	24.2287 ± 0.001 Å
c	11.914 ± 0.0005 Å
α	90°
β	114.187 ± 0.0013°
γ	90°
Cell volume	2620.29 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1254
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
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
298793 (current)	2025-04-05	cif/ Updating files of 1573783, 1573784, 1573785, 1573786, 1573787, 1573788 Original log message: Adding full bibliography for 1573783--1573788.cif.	1573784.cif
297480	2025-01-28	cif/ Adding structures of 1573783, 1573784, 1573785, 1573786, 1573787, 1573788 via cif-deposit CGI script.	1573784.cif