Crystallography Open Database

Information card for entry 4504311

Preview

Coordinates	4504311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 N5 O2
Calculated formula	C16.32 H20.4 N8.16 O4.08
Title of publication	The Structure of Two Anhydrous Polymorphs of Caffeine from Single-Crystal Diffraction and Ultrahigh-Field Solid-State13C NMR Spectroscopy
Authors of publication	Enright, Gary D.; Terskikh, Victor V.; Brouwer, Darren H.; Ripmeester, John A.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	8
Pages of publication	1406
a	14.831 ± 0.003 Å
b	14.831 ± 0.003 Å
c	6.7648 ± 0.0019 Å
α	90°
β	90°
γ	120°
Cell volume	1288.6 ± 0.5 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 1 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1795
Goodness-of-fit parameter for all reflections included in the refinement	1.194
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
179578 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/43.	4504311.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504311.cif
45046	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504311 via cif-deposit CGI script.	4504311.cif