Crystallography Open Database

Information card for entry 1573787

Preview

Coordinates	1573787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H40 B Cl I3 N2 P Si
Calculated formula	C27 H40 B Cl I3 N2 P Si
SMILES	[B]1(I)(I)[P](C(C)(C)C)(C(C)(C)C)N=C(c2ccccc2)N(c2c(cccc2C(C)C)C(C)C)[Si]1(Cl)I
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	9.1943 ± 0.0008 Å
b	20.6319 ± 0.0016 Å
c	17.5682 ± 0.0014 Å
α	90°
β	98.264 ± 0.003°
γ	90°
Cell volume	3298 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0596
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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.	1573787.cif
297480	2025-01-28	cif/ Adding structures of 1573783, 1573784, 1573785, 1573786, 1573787, 1573788 via cif-deposit CGI script.	1573787.cif