Crystallography Open Database

Information card for entry 1541827

Preview

Coordinates	1541827.cif
External links	PubChem

Structure parameters

Chemical name	Ca Na2 (P2 O7) (H2 O)4
Formula	Ca H8 Na2 O11 P2
Calculated formula	Ca H8 Na2 O11 P2
SMILES	[O-]P(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Na+].[Na+].O.O.O.O
Title of publication	beta-Calcium disodium pyrophosphate tetrahydrate, Ca Na2 P2 O7 * 4 H2 O
Authors of publication	Cheng, P.T.; Nyburg, S.C.; Adams, M.E.; Pritzker, K.P.H.
Journal of publication	Crystal Structure Communications
Year of publication	1979
Journal volume	8
Pages of publication	313 - 317
a	10.38 Å
b	16.98 Å
c	5.75 Å
α	90°
β	104.4°
γ	90°
Cell volume	981.612 Å³
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1541827.cif
198667	2017-07-12	cif/1/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 1100147, 1101109, 1101141, 1500018, 1504625, 1505017, 1540032, 1540033, 1541802, 1541825, 1541826, 1541827, 1541865, 1541877.	1541827.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1541827.cif
173353	2016-01-03	cif/ Adding structures of 1541827 via cif-deposit CGI script.	1541827.cif