Crystallography Open Database

Information card for entry 4130508

Preview

Coordinates	4130508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H90 B0 Cl2 N2 P2 Rh2
Calculated formula	C50 H90 B2 Cl2 N2 P2 Rh2
SMILES	[B]12([CH]3=[C]4(c5ccc([C]67=[CH]8[B]9(C(C)(C)C)[N]6(C(C)(C)C)[Rh]789(Cl)[P](C(C)C)(C(C)C)C(C)C)cc5)[N]1(C(C)(C)C)[Rh]234(Cl)[P](C(C)C)(C(C)C)C(C)C)C(C)(C)C.c1ccccc1
Title of publication	Synthesis of Functionalized 1,4-Azaborinines by the Cyclization of Di-tert-butyliminoborane and Alkynes.
Authors of publication	Schäfer, Marius; Beattie, Nicholas A.; Geetharani, K.; Schäfer, Julian; Ewing, William C.; Krahfuß, Mirjam; Hörl, Christian; Dewhurst, Rian D.; Macgregor, Stuart A.; Lambert, Christoph; Braunschweig, Holger
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	26
Pages of publication	8212 - 8220
a	12.243 ± 0.003 Å
b	16.865 ± 0.004 Å
c	14.294 ± 0.005 Å
α	90°
β	111.702 ± 0.017°
γ	90°
Cell volume	2742.2 ± 1.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0199
Residual factor for significantly intense reflections	0.0184
Weighted residual factors for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.0457
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
240919 (current)	2019-11-25	cif/ Adding structures of 4130504, 4130505, 4130506, 4130507, 4130508, 4130509, 4130510 via cif-deposit CGI script.	4130508.cif