Crystallography Open Database

Information card for entry 7218484

Preview

Coordinates	7218484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 N10 O4
Calculated formula	C20 H24 N10 O4
SMILES	O=C1C([O-])=C([O-])C1=O.N(c1ccccc1)C(=NC(=[NH2+])N)N.N(c1ccccc1)C(=NC(=[NH2+])N)N
Title of publication	Biguanide and squaric acid as pH-dependent building blocks in crystal engineering
Authors of publication	Şerb, Mihaela-Diana; Kalf, Irmgard; Englert, Ulli
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	46
Pages of publication	10631
a	8.9093 ± 0.0016 Å
b	10.772 ± 0.002 Å
c	12.425 ± 0.002 Å
α	71.502 ± 0.003°
β	74.311 ± 0.003°
γ	80.732 ± 0.003°
Cell volume	1085 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7218484.cif
126338	2014-11-06	cif/ Updating files of 7218480, 7218481, 7218482, 7218483, 7218484, 7218485, 7218486, 7218487, 7218488 Original log message: Adding full bibliography for 7218480--7218488.cif.	7218484.cif
125341	2014-10-15	cif/ Adding structures of 7218480, 7218481, 7218482, 7218483, 7218484, 7218485, 7218486, 7218487, 7218488 via cif-deposit CGI script.	7218484.cif