Crystallography Open Database

Information card for entry 1574107

Preview

Coordinates	1574107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H111 B2 Cu2 N4 P3 Si2
Calculated formula	C81 H111 B2 Cu2 N4 P3 Si2
SMILES	c1(c(cccc1C(C)C)C(C)C)N1C(=N[P](C(C)(C)C)(C(C)(C)C)[B@]2(c3ccccc3)[Cu]345[B@@]6(c7ccccc7)[P](C(C)(C)C)(C(C)(C)C)N=C(c7ccccc7)N(c7c(cccc7C(C)C)C(C)C)[Si@@]56[Cu]3([P](C)(C)C)[Si@@]124)c1ccccc1.c1ccccc1.c1ccccc1.c1(c(cccc1C(C)C)C(C)C)N1C(=N[P](C(C)(C)C)(C(C)(C)C)[B@@]2(c3ccccc3)[Cu]345[B@]6(c7ccccc7)[P](C(C)(C)C)(C(C)(C)C)N=C(c7ccccc7)N(c7c(cccc7C(C)C)C(C)C)[Si@]56[Cu]3([P](C)(C)C)[Si@]124)c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	An N-Phosphinoamidinato Borasilenide: A Vinyl Anion Containing a B=Si Double Bond
Authors of publication	Phang, Si Jia Isabel; Zhang, Zheng-Feng; Su, Ming-Der; So, Cheuk-Wai
Journal of publication	Chemical Science
Year of publication	2025
a	15.9089 ± 0.0009 Å
b	12.3323 ± 0.0006 Å
c	40.245 ± 0.003 Å
α	90°
β	100.86 ± 0.002°
γ	90°
Cell volume	7754.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1009
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
298358 (current)	2025-03-11	cif/ Adding structures of 1574102, 1574103, 1574104, 1574105, 1574106, 1574107 via cif-deposit CGI script.	1574107.cif