Crystallography Open Database

Information card for entry 1501603

Preview

Coordinates	1501603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 Cl2 N10 O
Calculated formula	C10 H20 Cl2 N10 O
SMILES	NC(=N/C(=[NH+]/c1ccc(cc1)[NH+]=C(\N=C(N)N)N)/N)N.[Cl-].[Cl-].O
Title of publication	Hydrogen-Bonded networks in crystals built from bis(biguanides) and their salts
Authors of publication	Olivier Lebel; Thierry Maris; James D. Wuest
Journal of publication	Can J. Chem
Year of publication	2006
Journal volume	84
Pages of publication	1426 - 1433
a	5.8749 ± 0.0008 Å
b	12.036 ± 0.005 Å
c	13.084 ± 0.005 Å
α	105.66 ± 0.03°
β	95.65 ± 0.03°
γ	102.12 ± 0.02°
Cell volume	859.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501603.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1501603.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501603.cif
26830	2011-09-26	../uploads/cif-deposit/cod/cif Adding structures of 1501603, 1501604, 1501605, 1501606 via cif-deposit CGI script.	1501603.cif