Crystallography Open Database

Information card for entry 8101016

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Coordinates	8101016.cif
External links	ChemSpider; PubChem

Structure parameters

Formula	C13 H16 N3 O3 P
Calculated formula	C13 H16 N3 O3 P
SMILES	P(=O)(O)[O-].[NH2+]=C(Nc1ccccc1)Nc1ccccc1
Title of publication	Crystal structure of N,N'-diphenylguanidinium dihydrogenphosphite, (C~13~H~14~N~3~)(H~2~PO~3~)
Authors of publication	Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Alte da Veiga, L.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	3
Pages of publication	416 - 418
a	10.775 ± 0.004 Å
b	10.775 ± 0.004 Å
c	12.572 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1459.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8101016.cif
202018	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8101016.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8101016.cif
103187	2014-02-27	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101016.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8101016.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101016.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8101016.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8101016.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101016.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8101016.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8101016.cif