Crystallography Open Database

Information card for entry 4514940

Preview

Coordinates	4514940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H102 Mg N6 O14 P2
Calculated formula	C86 H102 Mg N6 O14 P2
SMILES	c1(c(cc(cc1C(c1ccccc1)c1ccccc1)CC)C(c1ccccc1)c1ccccc1)OP(=O)(O[Mg]([O]=CN(C)C)([O]=CN(C)C)(OP(O)(=O)Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)CC)C(c1ccccc1)c1ccccc1)([O]=CN(C)C)[O]=CN(C)C)O.C(=O)N(C)C.C(=O)N(C)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	9.8697 ± 0.0001 Å
b	28.1617 ± 0.0002 Å
c	14.3794 ± 0.0001 Å
α	90°
β	100.735 ± 0.001°
γ	90°
Cell volume	3926.77 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0413
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4514940.cif