Crystallography Open Database

Information card for entry 4027192

Preview

Coordinates	4027192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H95 N7 O25
Calculated formula	C51 H93 N7 O25
SMILES	[NH2+]1Cc2ccc(cc2)C[NH2+]CCN2CC[NH2+]Cc3ccc(cc3)C[NH2+]Cc3c(CC)c(C1)c(CC)c(c3CC)C[NH2+]Cc1ccc(cc1)C[NH2+]CC2.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Dicarboxylate Recognition by Two Macrobicyclic Receptors: Selectivity for Fumarate over Maleate
Authors of publication	Pedro Mateus; Rita Delgado; Paula Brandão; Vítor Félix
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4611 - 4621
a	10.5574 ± 0.0006 Å
b	17.5629 ± 0.0011 Å
c	18.0754 ± 0.0011 Å
α	65.971 ± 0.003°
β	83.37 ± 0.003°
γ	85.089 ± 0.003°
Cell volume	3037.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027192.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4027192.cif
81260	2013-04-14	cif/ Adding structures of 4027192 via cif-deposit CGI script.	4027192.cif