Crystallography Open Database

Information card for entry 4130509

Preview

Coordinates	4130509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 B2 N2
Calculated formula	C30 H46 B2 N2
SMILES	B1(C=C(N(C=C1)C(C)(C)C)c1ccc(cc1)C1=CB(C=CN1C(C)(C)C)C(C)(C)C)C(C)(C)C
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	26.975 ± 0.013 Å
b	9.754 ± 0.004 Å
c	11.28 ± 0.007 Å
α	90°
β	114.33 ± 0.03°
γ	90°
Cell volume	2704 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4130509.cif