Crystallography Open Database

Information card for entry 4503273

Preview

Coordinates	4503273.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2.(CHBr3)2
Chemical name	caffeine-succinic acid-bromoform 4/1/2
Formula	C38 H48 Br6 N16 O12
Calculated formula	C38 H48 Br6 N16 O12
Title of publication	Guest-Directed Assembly of Caffeine and Succinic Acid into Topologically Different Heteromolecular Host Networks upon Grinding
Authors of publication	Friščić, Tomislav; Trask, Andrew V.; Motherwell, W. D. S.; Jones, W.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	5
Pages of publication	1605
a	12.0064 ± 0.0004 Å
b	33.4489 ± 0.0008 Å
c	6.549 ± 0.0002 Å
α	90°
β	104.951 ± 0.001°
γ	90°
Cell volume	2541.05 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1359
Residual factor for significantly intense reflections	0.1233
Weighted residual factors for significantly intense reflections	0.3147
Weighted residual factors for all reflections included in the refinement	0.3218
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
179563 (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 4/50/32.	4503273.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503273.cif
41457	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503272, 4503273 via cif-deposit CGI script.	4503273.cif