Crystallography Open Database

Information card for entry 7218480

Preview

Coordinates	7218480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H17 N5 O6
Calculated formula	C8 H17 N5 O6
SMILES	O=C1C([O-])=C([O-])C1=O.N(C)(C)C(=[NH2+])NC(=[NH2+])N.O.O
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	12.809 ± 0.002 Å
b	13.372 ± 0.002 Å
c	7.3552 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1259.8 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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.	7218480.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.	7218480.cif
125341	2014-10-15	cif/ Adding structures of 7218480, 7218481, 7218482, 7218483, 7218484, 7218485, 7218486, 7218487, 7218488 via cif-deposit CGI script.	7218480.cif