Crystallography Open Database

Information card for entry 7210450

Preview

Coordinates	7210450.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(HCaf)(HSO4)
Chemical name	Caffeinium Hydrogensulfate
Formula	C8 H12 N4 O6 S
Calculated formula	C8 H12 N4 O6 S
Title of publication	Mineral neogenesis as an inspiration for mild, solvent-free synthesis of bulk microporous metal‒organic frameworks from metal (Zn, Co) oxides
Authors of publication	Mottillo, Cristina; Lu, Yuneng; Pham, Minh-Hao; Cliffe, Matthew J.; Do, Trong-On; Friščić, Tomislav
Journal of publication	Green Chemistry
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	2121
a	6.4063 ± 0.001 Å
b	8.1667 ± 0.0013 Å
c	23.311 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1219.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180435 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04.	7210450.cif
87706	2013-08-27	cif/ Adding structures of 7210450 via cif-deposit CGI script.	7210450.cif