Crystallography Open Database

Information card for entry 1549089

Preview

Coordinates	1549089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H84 B2 O
Calculated formula	C70 H84 B2 O
SMILES	[O]1(CCCC1)[B]1(CCB2c3c(ccc(c3)C(C)(C)C)c3c2cc(cc3)C(C)(C)C)c2c(ccc(c2)C(C)(C)C)c2c1cc(cc2)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
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	10.4041 ± 0.0003 Å
b	11.5484 ± 0.0003 Å
c	25.736 ± 0.0007 Å
α	79.323 ± 0.002°
β	85.313 ± 0.002°
γ	81.22 ± 0.002°
Cell volume	2998.51 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1549089.cif
207020	2018-03-20	cif/ Adding structures of 1549081, 1549082, 1549083, 1549084, 1549085, 1549086, 1549087, 1549088, 1549089 via cif-deposit CGI script.	1549089.cif