Crystallography Open Database

Information card for entry 4506781

Preview

Coordinates	4506781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 Br Cd N2 O2
Calculated formula	C12 H17 Br Cd N2 O2
Title of publication	Variable Water Adsorption in Amino Acid Derivative Based Homochiral Metal Organic Frameworks
Authors of publication	Kundu, Tanay; Sahoo, Subash Chandra; Banerjee, Rahul
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	9
Pages of publication	4633
a	7.2398 ± 0.0006 Å
b	13.7041 ± 0.0011 Å
c	16.5286 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1639.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0461
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179603 (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 4/50/67.	4506781.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506781.cif
71811	2013-01-21	cif/ Adding structures of 4506780, 4506781, 4506782, 4506783, 4506784, 4506785 via cif-deposit CGI script.	4506781.cif