Crystallography Open Database

Information card for entry 4310025

Preview

Coordinates	4310025.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	KHAP
Chemical name	potassium salt of 1,3,4,6,7,9-Hexaazaphenalenyl anion
Formula	C7 H7 K N6 O2
Calculated formula	C7 H7 K N6 O2
SMILES	[K+].[n-]1cnc2c3c1ncnc3ncn2.O.O
Title of publication	Hexaazaphenalenyl Anion Revisited: A Highly Symmetric Planar π System with Multiple-Networking Ability for Self-Assembled Metal Complexation
Authors of publication	Shuichi Suzuki; Yasushi Morita; Kozo Fukui; Kazunobu Sato; Daisuke Shiomi; Takeji Takui; Kazuhiro Nakasuji
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8197 - 8199
a	10.2649 ± 0.0006 Å
b	14.924 ± 0.001 Å
c	6.6971 ± 0.0003 Å
α	90°
β	111.818 ± 0.002°
γ	90°
Cell volume	952.46 ± 0.1 Å³
Cell temperature	200.2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.166
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4310025.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310025.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310025.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310025.cif