Crystallography Open Database

Information card for entry 7225015

Preview

Coordinates	7225015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H65 Co N3 O4
Calculated formula	C48 H65 Co N3 O4
SMILES	[Co]1234(Oc5c(cc(cc5C(C)(C)C)C(C)(C)C)C=[N]3c3c(O1)cccc3)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C=[N]2c1c(O4)cccc1.N(CC)(CC)CC
Title of publication	How paramagnetic and diamagnetic LMOCs detect picric acid from surface water and the intracellular environment: a combined experimental and DFT-D3 study.
Authors of publication	Ghosh, Pritam; Banerjee, Priyabrata
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	33
Pages of publication	22805 - 22815
a	17.028 ± 0.004 Å
b	16.746 ± 0.004 Å
c	17.575 ± 0.004 Å
α	90°
β	113.781 ± 0.003°
γ	90°
Cell volume	4586 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0735
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
186491 (current)	2016-09-10	cif/ Updating files of 7225015 Original log message: Adding full bibliography for 7225015.cif.	7225015.cif
182373	2016-04-28	cif/ Adding structures of 7225015 via cif-deposit CGI script.	7225015.cif