Crystallography Open Database

Information card for entry 7241939

7241938 << 7241939 >> 7241940

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Structure parameters

Formula	C36 H30 Br N O3 P2
Calculated formula	C36 H30 Br N O3 P2
SMILES	P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Br](=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	9.4724 ± 0.0004 Å
b	19.7442 ± 0.0009 Å
c	16.8171 ± 0.0007 Å
α	90°
β	103.818 ± 0.0013°
γ	90°
Cell volume	3054.2 ± 0.2 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	0.0393
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241939.cif
260114	2020-12-23	cif/ Adding structures of 7241937, 7241938, 7241939, 7241940 via cif-deposit CGI script.	7241939.cif