Crystallography Open Database

Information card for entry 4514935

Preview

Coordinates	4514935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H43 N2 O5 P
Calculated formula	C40 H43 N2 O5 P
SMILES	P(=O)(Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)C)C(c1ccccc1)c1ccccc1)([O-])O.OC.n1(c[nH+]cc1)C
Title of publication	Structural Diversity in Supramolecular Organization of Anionic Phosphate Monoesters: Role of Cations.
Authors of publication	Santra, Biswajit; Mandal, Debdeep; Gupta, Vivek; Kalita, Pankaj; Kumar, Vierandra; Narayanan, Ramakirushnan Suriya; Dey, Atanu; Chrysochos, Nicolas; Mohammad, Akbar; Singh, Ajeet; Zimmer, Michael; Dalapati, Rana; Biswas, Shyam; Schulzke, Carola; Chandrasekhar, Vadapalli; Scheschkewitz, David; Jana, Anukul
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	1
Pages of publication	2118 - 2133
a	9.5044 ± 0.0003 Å
b	23.4379 ± 0.0009 Å
c	16.1485 ± 0.0006 Å
α	90°
β	103.624 ± 0.004°
γ	90°
Cell volume	3496.1 ± 0.2 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	5
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	0.0494
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
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
220107 (current)	2019-10-28	cif/ Adding structures of 4514933, 4514934, 4514935, 4514936, 4514937, 4514938, 4514939, 4514940, 4514941 via cif-deposit CGI script.	4514935.cif