Crystallography Open Database

Information card for entry 4514933

Preview

Coordinates	4514933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 N3 O5 P
Calculated formula	C42 H46 N3 O5 P
SMILES	c1c(cccc1)C(c1ccccc1)c1cc(cc(C(c2ccccc2)c2ccccc2)c1OP(=O)(O)[O-])C(C)(C)C.CN(C=O)C.c1[nH]cc[nH+]1
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	9.4329 ± 0.0006 Å
b	15.1034 ± 0.001 Å
c	26.0725 ± 0.0018 Å
α	88.912 ± 0.002°
β	88.455 ± 0.002°
γ	89.894 ± 0.002°
Cell volume	3712.5 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1214
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.1926
Weighted residual factors for all reflections included in the refinement	0.2115
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	4514933.cif