Crystallography Open Database

Information card for entry 1542552

Preview

Coordinates	1542552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62.5 H99 Cl N6 O11 P2
Calculated formula	C62 H98 N6 O11 P2
SMILES	P(=O)(OP(=O)(O)[O-])(O)[O-].O=Cc1[nH]c(cc1)C(c1[nH]c(cc1)C=O)(C)c1ccc(cc1)C(c1[nH]c(cc1)C=O)(c1[nH]c(cc1)C=O)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
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	19.5077 ± 0.0003 Å
b	15.3419 ± 0.0003 Å
c	22.1726 ± 0.0003 Å
α	90°
β	95.401 ± 0.001°
γ	90°
Cell volume	6606.47 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1542552.cif
176896	2016-02-25	cif/ Adding structures of 1542550, 1542551, 1542552, 1542553, 1542554 via cif-deposit CGI script.	1542552.cif