Crystallography Open Database

Information card for entry 7029524

Preview

Coordinates	7029524.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TC1'
Formula	C37 H30 N4 O2
Calculated formula	C37 H30 N4 O2
SMILES	[nH]1c2ccc1c1nc(cc1)=C(c1ccc(C(=c3[nH]c(cc3)=c3nc(cc3)C2(C)C)c2ccccc2)o1)c1ccccc1.O
Title of publication	Stable core-modified calixsmaragdyrins: synthesis, structure and specific sensing of the hydrogen sulfate ion.
Authors of publication	Chatterjee, Tamal; Ghosh, Avijit; Madhu, Sheri; Ravikanth, Mangalampalli
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	16
Pages of publication	6050 - 6058
a	23.5396 ± 0.0004 Å
b	23.5396 ± 0.0004 Å
c	9.9876 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5534.26 ± 0.17 Å³
Cell temperature	100.4 ± 0.2 K
Ambient diffraction temperature	100.4 ± 0.2 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
288643 (current)	2024-01-03	Changed data name '_iucr_refine_instructions' to '_iucr_refine_instructions_details' in multiple entries.	7029524.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7029524.cif
108336	2014-03-30	cif/ Adding structures of 7029524 via cif-deposit CGI script.	7029524.cif