Crystallography Open Database

Information card for entry 1549473

Preview

Coordinates	1549473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H83 B2 Cl4 K N O6
Calculated formula	C79 H83 B2 Cl4 K N O6
SMILES	Cc1cc(c(c(c1)C)[B]1([N]#C[B](c2cccc3c2C2c4c1cccc4C3c1c2cccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C.ClCCl.ClCCl.[K]12345[O]6CC[O]3CC[O]2c2c([O]1CC[O]4CC[O]5c3c6cccc3)cccc2
Title of publication	Large-bite diboranes for the μ(1,2) complexation of hydrazine and cyanide.
Authors of publication	Chen, Chang-Hong; Gabbaï, François P
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	29
Pages of publication	6210 - 6218
a	21.407 ± 0.003 Å
b	13.6932 ± 0.0018 Å
c	23.988 ± 0.003 Å
α	90°
β	92.4764 ± 0.0014°
γ	90°
Cell volume	7025 ± 1.6 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1181
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228624 (current)	2019-11-17	cif/ Updating files of 1549471, 1549472, 1549473, 1549474 Original log message: Adding full bibliography for 1549471--1549474.cif.	1549473.cif
208008	2018-05-29	cif/ Adding structures of 1549471, 1549472, 1549473, 1549474 via cif-deposit CGI script.	1549473.cif