Crystallography Open Database

Information card for entry 4064043

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Structure parameters

Formula	C27 H38 B N4
Calculated formula	C27 H38 B N4
Title of publication	Isomeric Dipyrrinato and Dipyrromethanato Boranes
Authors of publication	Bonnier, Catherine; Piers, Warren E.; Parvez., Masood
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	5
Pages of publication	1067
a	12.0897 ± 0.0005 Å
b	14.101 ± 0.0005 Å
c	14.8766 ± 0.0005 Å
α	90°
β	93.481 ± 0.002°
γ	90°
Cell volume	2531.44 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1057
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4064043.cif
178502	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40.	4064043.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064043.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064043.cif
32766	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064043 via cif-deposit CGI script.	4064043.cif