Crystallography Open Database

Information card for entry 1546410

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Coordinates	1546410.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Triaquahypodiphosphatocalcium](1,4,7,10,13,16-hexa?oxa?cyclo?octa?decane-?6)
Formula	C6 H22 Ca O13 P2
Calculated formula	C6 H22 Ca O13 P2
Title of publication	Transition metal-free, visible-light mediated synthesis of 1,10-phenanthroline derived ligand systems
Authors of publication	Edwards, Alyn C.; Geist, Andreas; Müllich, Udo; Sharrad, Clint A.; Pritchard, Robin G.; Whitehead, Roger C.; Harwood, Laurence M.
Journal of publication	Chemical Communications
Year of publication	2017
Journal volume	53
Journal issue	58
Pages of publication	8160 - 8163
a	7.1912 ± 0.0008 Å
b	28.323 ± 0.002 Å
c	9.0175 ± 0.001 Å
α	90°
β	110.259 ± 0.009°
γ	90°
Cell volume	1723 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.04
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546410.cif
198182	2017-06-28	cif/ Adding structures of 1546410, 1546411, 1546412, 1546413 via cif-deposit CGI script.	1546410.cif