Crystallography Open Database

Information card for entry 7241938

7241937 << 7241938 >> 7241939

Preview

Coordinates	7241938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Cl N O3 P2
Calculated formula	C36 H30 Cl N O3 P2
SMILES	P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl](=O)(=O)[O-]
Title of publication	Synthesis and structural characterization of CO2-soluble oxidizers [Bu4N]BrO3 and [Bu4N]ClO3 and their dissolution in cosolvent-modified CO2 for reservoir applications
Authors of publication	Hull, Katherine L.; Schipper, Desmond E.; Oliver, Allen G.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	73
Pages of publication	44973 - 44980
a	9.4093 ± 0.0011 Å
b	19.713 ± 0.002 Å
c	16.8064 ± 0.0019 Å
α	90°
β	103.68 ± 0.004°
γ	90°
Cell volume	3028.9 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0604
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
260114 (current)	2020-12-23	cif/ Adding structures of 7241937, 7241938, 7241939, 7241940 via cif-deposit CGI script.	7241938.cif