Crystallography Open Database

Information card for entry 7218486

Preview

Coordinates	7218486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N5 O5
Calculated formula	C13 H17 N5 O5
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	8.0245 ± 0.0007 Å
b	13.0557 ± 0.0011 Å
c	22.2369 ± 0.0019 Å
α	87.683 ± 0.002°
β	82.848 ± 0.002°
γ	73.025 ± 0.002°
Cell volume	2210.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0916
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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.	7218486.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.	7218486.cif
125341	2014-10-15	cif/ Adding structures of 7218480, 7218481, 7218482, 7218483, 7218484, 7218485, 7218486, 7218487, 7218488 via cif-deposit CGI script.	7218486.cif