Crystallography Open Database

Information card for entry 4335742

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Structure parameters

Formula	C50 H50 B2 Mg N6
Calculated formula	C50 H50 B2 Mg N6
SMILES	[B]12(c3ccc(C(C)(C)C)cc3)c3cccc[n]3[Mg]34([n]5c1cccc5)([n]1c2cccc1)[n]1ccccc1[B](c1cccc[n]13)(c1[n]4cccc1)c1ccc(cc1)C(C)(C)C
Title of publication	Tris(2-pyridylborate) (Tpyb) Metal Complexes: Synthesis, Characterization, and Formation of Extrinsically Porous Materials with Large Cylindrical Channels
Authors of publication	Chengzhong Cui; Patrick R. Shipman; Roger A. Lalancette; Frieder Jäkle
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	9440 - 9448
a	35.669 ± 0.0006 Å
b	35.669 ± 0.0006 Å
c	9.9695 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	10984.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4335742.cif
179460	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 4/33/57.	4335742.cif
101694	2014-02-18	cif/ Adding structures of 4335742 via cif-deposit CGI script.	4335742.cif