Crystallography Open Database

Information card for entry 7709439

Preview

Coordinates	7709439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H99 B N8 Si12
Calculated formula	C61 H99 B N8 Si12
SMILES	[Si]12([Si]([Si]3([Si]1([Si]([Si]23N([Si](C)(C)C)c1ccccc1)(N([Si](C)(C)C)c1ccccc1)N([Si](C)(C)C)c1ccccc1)N([Si](C)(C)C)c1ccccc1)N([Si](C)(C)C)c1ccccc1)(N([Si](C)(C)C)c1ccccc1)c1n(c(c([n+]1C)C)C)C)[BH3]
Title of publication	A strongly twisted SiSi bond with resemblance to a buckled dimer in an unexpected isomer of hexasilabenzene.
Authors of publication	Helmer, Joschua; Hepp, Alexander; Lips, Felicitas
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	8
Pages of publication	3254 - 3262
a	12.6312 ± 0.0004 Å
b	15.4277 ± 0.0005 Å
c	20.9348 ± 0.0006 Å
α	90.314 ± 0.002°
β	90.139 ± 0.002°
γ	112.369 ± 0.002°
Cell volume	3772.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
273365 (current)	2022-03-05	cif/ Updating files of 7709435, 7709436, 7709437, 7709438, 7709439 Original log message: Adding full bibliography for 7709435--7709439.cif.	7709439.cif
272859	2022-02-09	cif/ Adding structures of 7709435, 7709436, 7709437, 7709438, 7709439 via cif-deposit CGI script.	7709439.cif