Crystallography Open Database

Information card for entry 1542550

Preview

Coordinates	1542550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 Fe N6 O6
Calculated formula	C40 H44 Fe N6 O6
SMILES	c1(ccc(C(c2ccc(C=O)[nH]2)(C)[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)C(c2ccc(C=O)[nH]2)(c2ccc(C=O)[nH]2)C)[nH]1)C=O.C(=O)N(C)C.C(=O)N(C)C
Title of publication	Non-cyclic formylated dipyrromethanes as phosphate anion receptors
Authors of publication	Deliomeroglu, Murat K.; Lynch, Vincent M.; Sessler, Jonathan L.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	6
Pages of publication	3843
a	12.5879 ± 0.0006 Å
b	20.8699 ± 0.001 Å
c	13.6448 ± 0.0008 Å
α	90°
β	93.531 ± 0.004°
γ	90°
Cell volume	3577.8 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.1007
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
185135 (current)	2016-08-07	cif/ Updating files of 1542550, 1542551, 1542552, 1542553, 1542554 Original log message: Adding full bibliography for 1542550--1542554.cif.	1542550.cif
176896	2016-02-25	cif/ Adding structures of 1542550, 1542551, 1542552, 1542553, 1542554 via cif-deposit CGI script.	1542550.cif