Crystallography Open Database

Information card for entry 4321194

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Structure parameters

Formula	C41 H29 Cl N4 O
Calculated formula	C41 H29 Cl N4 O
SMILES	[Cl-].o1c2=C(c3[nH]c(c4[nH]c(C(=c5[nH+]c(c6[nH]c(cc6)C(=c1cc2)c1ccccc1)cc5)c1ccccc1)cc4)cc3)c1ccccc1
Title of publication	meso-Aryl Smaragdyrins: Novel Anion and Metal Receptors
Authors of publication	Bashyam Sridevi; Seenichamy Jeyaprakash Narayanan; Rohini Rao; Tavarekere K. Chandrashekar; Ulrich Englich; Karin Ruhlandt-Senge
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3669 - 3677
a	11.8783 ± 0.0002 Å
b	17.3787 ± 0.0004 Å
c	16.0151 ± 0.0003 Å
α	90°
β	109.546 ± 0.001°
γ	90°
Cell volume	3115.47 ± 0.11 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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