Crystallography Open Database

Information card for entry 1559052

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Structure parameters

Formula	C37 H65 B2 N5
Calculated formula	C37 H65 B2 N5
SMILES	N1(C2CCCCC2)/C(=N\C2CCCCC2)C2(N(c3c(cccc3C(C)C)C(C)C)C(CC2(C)C)(C)C)B1B(N(C)C)N(C)C
Title of publication	Phosphinoborylenes as stable sources of fleeting borylenes
Authors of publication	Pranckevicius, Conor; Weber, Marco; Krummenacher, Ivo; Phukan, Ashwini K.; Braunschweig, Holger
Journal of publication	Chemical Science
Year of publication	2020
a	9.71 ± 0.002 Å
b	11.4 ± 0.002 Å
c	18.312 ± 0.004 Å
α	88.07 ± 0.005°
β	79.88 ± 0.005°
γ	65.914 ± 0.005°
Cell volume	1820.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0959
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1242
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559052.cif
256331	2020-09-11	cif/ Adding structures of 1559051, 1559052, 1559053, 1559054, 1559055, 1559056 via cif-deposit CGI script.	1559052.cif