Crystallography Open Database

Information card for entry 2242602

Preview

Coordinates	2242602.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-Aza-8-azoniabicyclo[5.4.0]undec-7-ene 4-aminobenzoate
Formula	C16 H20 N4 O7
Calculated formula	C16 H19.998 N4 O7
Title of publication	A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
Authors of publication	Fábry, Jan
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	9
Pages of publication	1344 - 1357
a	6.1537 ± 0.0003 Å
b	19.1541 ± 0.0014 Å
c	14.5527 ± 0.0011 Å
α	90°
β	98.343 ± 0.006°
γ	90°
Cell volume	1697.2 ± 0.2 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	4
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	0.0925
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.33
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
210130 (current)	2018-08-25	cif/ hkl/ Adding structures of 2242596, 2242597, 2242598, 2242599, 2242600, 2242601, 2242602, 2242603, 2242604, 2242605, 2242606, 2242607 via cif-deposit CGI script.	2242602.cif