Crystallography Open Database

Information card for entry 4339022

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Structure parameters

Formula	C38 H41 B3 Li N7
Calculated formula	C38 H41 B3 Li N7
Title of publication	Revisiting the 1,2,4-triaza-3,5-diborolyl ligand: sigma and pi coordination modes in the alkali metal and rhodium complexes of a planar, 6-pi-electron B2N3- ring.
Authors of publication	Ly, Hanh V.; Chow, Joanna H.; Parvez, Masood; McDonald, Robert; Roesler, Roland
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9303 - 9311
a	32.087 ± 0.012 Å
b	11.022 ± 0.005 Å
c	23.883 ± 0.007 Å
α	90°
β	118.1 ± 0.02°
γ	90°
Cell volume	7451 ± 5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1085
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4339022.cif
179493	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/90.	4339022.cif
117081	2014-06-14	cif/ Adding structures of 4339022 via cif-deposit CGI script.	4339022.cif