Crystallography Open Database

Information card for entry 1549084

Preview

Coordinates	1549084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H98 B2 Li2 O7
Calculated formula	C66 H98 B2 Li2 O7
SMILES	C(#CC(C)(C)C)[B]1(c2c(ccc(c2)C(C)(C)C)c2c(cc(cc2)C(C)(C)C)[B]21c1c(ccc(c1)C(C)(C)C)c1c2cc(cc1)C(C)(C)C)[H][Li]([O]1CCCC1)[O]1CCCC1.[Li]123([O]4CC[O]1CC[O]2CC[O]3CC4)[O]1CCCC1
Title of publication	A redox-active diborane platform performs C(sp<sup>3</sup>)-H activation and nucleophilic substitution reactions.
Authors of publication	Kaese, Thomas; Trageser, Timo; Budy, Hendrik; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	15
Pages of publication	3881 - 3891
a	12.9451 ± 0.0008 Å
b	18.3459 ± 0.0007 Å
c	27.0962 ± 0.0017 Å
α	90°
β	101.393 ± 0.005°
γ	90°
Cell volume	6308.3 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1447
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
228816 (current)	2019-11-17	cif/ Updating files of 1549081, 1549082, 1549083, 1549084, 1549085, 1549086, 1549087, 1549088, 1549089 Original log message: Adding full bibliography for 1549081--1549089.cif.	1549084.cif
207020	2018-03-20	cif/ Adding structures of 1549081, 1549082, 1549083, 1549084, 1549085, 1549086, 1549087, 1549088, 1549089 via cif-deposit CGI script.	1549084.cif