Crystallography Open Database

Information card for entry 1507561

Preview

Coordinates	1507561.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3,5-trihydroxybenzene dihydrate
Formula	C6 H10 O5
Calculated formula	C6 H10 O5
Title of publication	The complexity of hydration of phloroglucinol: a comprehensive structural and thermodynamic characterization.
Authors of publication	Braun, Doris E.; Tocher, Derek A.; Price, Sarah L.; Griesser, Ulrich J.
Journal of publication	The journal of physical chemistry. B
Year of publication	2012
Journal volume	116
Journal issue	13
Pages of publication	3961 - 3972
a	6.6209 ± 0.0017 Å
b	13.5606 ± 0.0025 Å
c	8.0462 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	722.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
176729 (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 1.	1507561.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507561.cif
57517	2012-05-18	cif/ Adding structures of 1507561 via cif-deposit CGI script.	1507561.cif