Crystallography Open Database

Information card for entry 4514934

Preview

Coordinates	4514934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H39 N2 O4 P
Calculated formula	C39 H39 N2 O4 P
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	9.6355 ± 0.0009 Å
b	10.7583 ± 0.001 Å
c	17.1049 ± 0.0013 Å
α	93.228 ± 0.007°
β	98.981 ± 0.007°
γ	109.589 ± 0.009°
Cell volume	1638.7 ± 0.3 Å³
Cell temperature	120.15 K
Ambient diffraction temperature	120.15 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	0.1062
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4514934.cif