Crystallography Open Database

Information card for entry 4127234

Preview

Coordinates	4127234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H86 B K N6 O7
Calculated formula	C59 H86 B K N6 O7
SMILES	[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O=C(N(c1ccc(cc1)C)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[N-]c1ccc(cc1)C
Title of publication	An Acid-Free Anionic Oxoborane Isoelectronic with Carbonyl: Facile Access and Transfer of a Terminal B═O Double Bond.
Authors of publication	Loh, Ying Kai; Porteous, Kieran; Fuentes, M Ángeles; Do, Dinh Cao Huan; Hicks, Jamie; Aldridge, Simon
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8073 - 8077
a	12.2444 ± 0.0001 Å
b	15.9465 ± 0.0002 Å
c	30.3954 ± 0.0003 Å
α	90°
β	92.74 ± 0.001°
γ	90°
Cell volume	5928.08 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0507
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223191 (current)	2019-11-04	cif/ Updating files of 4127230, 4127231, 4127232, 4127233, 4127234 Original log message: Adding full bibliography for 4127230--4127234.cif.	4127234.cif
215081	2019-05-13	cif/ Adding structures of 4127230, 4127231, 4127232, 4127233, 4127234 via cif-deposit CGI script.	4127234.cif