Crystallography Open Database

Information card for entry 7024399

Preview

Structure parameters

Formula	C11 H20 N6 O
Calculated formula	C11 H20 N6 O
SMILES	N1(C2=NCCN2CC1)CN1C2=NCCN2CC1.O
Title of publication	Coordination of neutral, methylene bridged bis-guanidyls at palladium.
Authors of publication	Khalaf, Majid S.; Oakley, Sarah H.; Coles, Martyn P.; Hitchcock, Peter B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	6
Pages of publication	1635 - 1642
a	7.2368 ± 0.0004 Å
b	12.4194 ± 0.0008 Å
c	13.7735 ± 0.0011 Å
α	90°
β	95.158 ± 0.004°
γ	90°
Cell volume	1232.9 ± 0.14 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	0.0922
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7024399.cif
179948	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/43.	7024399.cif
92471	2014-01-12	cif/ Adding structures of 7024396, 7024397, 7024398, 7024399, 7024400 via cif-deposit CGI script.	7024399.cif