Crystallography Open Database

Information card for entry 1554360

Preview

Coordinates	1554360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 B2 O5
Calculated formula	C30 H42 B2 O5
SMILES	O1B(OC(C1(C)C)(C)C)C(CC(=O)c1ccccc1)(CCCc1ccccc1)B1OC(C(O1)(C)C)(C)C
Title of publication	Functionalized geminal-diborylalkanes from various electron-deficient alkynes and B2pin2
Authors of publication	Gao, Guoliang; Kuang, Zhijie; Song, Qiuling
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	14
Pages of publication	2249
a	10.0513 ± 0.0014 Å
b	15.5408 ± 0.0016 Å
c	19.0622 ± 0.0018 Å
α	88.904 ± 0.008°
β	83.3 ± 0.01°
γ	87.795 ± 0.01°
Cell volume	2954.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1816
Residual factor for significantly intense reflections	0.0933
Weighted residual factors for significantly intense reflections	0.2566
Weighted residual factors for all reflections included in the refinement	0.3251
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
274567 (current)	2022-04-19	cif/1: Fixing some Z values and formulae	1554360.cif
237156	2019-11-24	cif/ Adding structures of 1554359, 1554360 via cif-deposit CGI script.	1554360.cif