Crystallography Open Database

Information card for entry 7705942

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Coordinates	7705942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H129.44 Na18 O96.8 P9
Calculated formula	C9 H129.446 Na18 O96.8 P9
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	11.8896 ± 0.0002 Å
b	20.6949 ± 0.0004 Å
c	22.3509 ± 0.0004 Å
α	113.56 ± 0.0007°
β	90.6255 ± 0.0008°
γ	104.866 ± 0.0008°
Cell volume	4832.24 ± 0.16 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	0.0445
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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