Crystallography Open Database

Information card for entry 1572077

1572076 << 1572077 >> 1572078

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Coordinates	1572077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 B N2
Calculated formula	C36 H32 B N2
Title of publication	The forgotten borole: synthesis, properties and reactivity of a 1-boraindene.
Authors of publication	Wieprecht, Nele; Krummenacher, Ivo; Wüst, Leonie; Michel, Maximilian; Fuchs, Sonja; Nees, Samuel; Härterich, Marcel; Braunschweig, Holger
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	31
Pages of publication	12496 - 12501
a	10.9399 ± 0.0001 Å
b	13.5758 ± 0.0002 Å
c	19.8961 ± 0.0002 Å
α	90°
β	104.763 ± 0.001°
γ	90°
Cell volume	2857.38 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294490 (current)	2024-09-06	cif/ Updating files of 1572071, 1572072, 1572073, 1572074, 1572075, 1572076, 1572077, 1572078, 1572079 Original log message: Adding full bibliography for 1572071--1572079.cif.	1572077.cif
293302	2024-07-09	cif/ Adding structures of 1572071, 1572072, 1572073, 1572074, 1572075, 1572076, 1572077, 1572078, 1572079 via cif-deposit CGI script.	1572077.cif