Crystallography Open Database

Information card for entry 7202374

7202373 << 7202374 >> 7202375

Preview

Coordinates	7202374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 B N3
Calculated formula	C31 H34 B N3
SMILES	C12=[NH+]CCCN1CCCN2.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	A strategy for the propagation of hydrogen-bonding in bicyclic guanidinium salts
Authors of publication	Khalaf, Majid S.; Oakley, Sarah H.; Coles, Martyn P.; Hitchcock, Peter B.
Journal of publication	CrystEngComm
Year of publication	2008
a	9.6479 ± 0.0001 Å
b	9.6479 ± 0.0001 Å
c	27.5887 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2568.01 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
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
180354 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/23.	7202374.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7202374.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202374.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7202374.cif