Crystallography Open Database

Information card for entry 4345616

Preview

Coordinates	4345616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H77 B N2
Calculated formula	C75 H77 B N2
Title of publication	Diverse Bonding Activations in the Reactivity of a Pentaphenylborole toward Sodium Phosphaethynolate: Heterocycle Synthesis and Mechanistic Studies.
Authors of publication	Li, Yan; Siwatch, Rahul Kumar; Mondal, Totan; Li, Yongxin; Ganguly, Rakesh; Koley, Debasis; So, Cheuk-Wai
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	7
Pages of publication	4112 - 4120
a	10.6094 ± 0.0003 Å
b	18.2183 ± 0.0005 Å
c	30.1202 ± 0.001 Å
α	90°
β	91.5576 ± 0.0016°
γ	90°
Cell volume	5819.6 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.1024
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
194727 (current)	2017-04-04	cif/ Adding structures of 4345615, 4345616, 4345617, 4345618 via cif-deposit CGI script.	4345616.cif