Crystallography Open Database

Information card for entry 8102019

8102018 << 8102019 >> 8102020

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Coordinates	8102019.cif

Structure parameters

Chemical name	caffeinium perchlorate monohydrate
Formula	C8 H13 Cl N4 O7
Calculated formula	C8 H11 Cl N4 O7
Title of publication	Crystal structure of caffeinium perchlorate monohydrate, (C~8~H~11~N~4~O~2~) [ClO~4~] · H~2~O
Authors of publication	Wang, W.-D.; Wang, H.; Feng, W.-J.; Jin, Z.-M.; Hu, M.-L.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	3
Pages of publication	375 - 376
a	13.061 ± 0.002 Å
b	6.508 ± 0.001 Å
c	16.963 ± 0.004 Å
α	90°
β	112.2 ± 0.01°
γ	90°
Cell volume	1335 ± 0.4 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.2079
Weighted residual factors for all reflections included in the refinement	0.2277
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176728 (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 8.	8102019.cif
107950	2014-03-25	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8102019.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102019.cif
12758	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8102019 via cif-deposit CGI script.	8102019.cif