Crystallography Open Database

Information card for entry 4026752

Preview

Coordinates	4026752.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(carboxymethyl)benzenediazonium tetrafluoroborate
Formula	C8 H7 B F4 N2 O2
Calculated formula	C8 H7 B F4 N2 O2
SMILES	c1cc(ccc1CC(=O)O)[N+]#N.[B](F)(F)(F)[F-]
Title of publication	Synthesis of Mutual Azo Prodrugs of Anti-inflammatory Agents and Peptides Facilitated by α-Aminoisobutyric Acid
Authors of publication	David A. Kennedy; Nagarajan Vembu; Frank R. Fronczek; Marc Devocelle
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9641 - 9647
a	5.4007 ± 0.001 Å
b	16.268 ± 0.003 Å
c	11.926 ± 0.002 Å
α	90°
β	102.814 ± 0.013°
γ	90°
Cell volume	1021.7 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
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	0.0762
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178446 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67.	4026752.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026752.cif
40827	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026752 via cif-deposit CGI script.	4026752.cif