Crystallography Open Database

Information card for entry 7705943

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Coordinates	7705943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H31 Na4 O25 P3
Calculated formula	C3 H31 Na4 O25 P3
Title of publication	Snapshots of "crystalline" salt-water solutions of inositol hexaphosphate conformers.
Authors of publication	Kaur, Sandeep; Pramanik, Subhamay; Day, Victor W.; Bowman-James, Kristin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	2
Pages of publication	480 - 484
a	7.7646 ± 0.0004 Å
b	12.0563 ± 0.0006 Å
c	13.745 ± 0.0007 Å
α	77.893 ± 0.001°
β	89.755 ± 0.001°
γ	89.088 ± 0.001°
Cell volume	1257.92 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.034
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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