Crystallography Open Database

Information card for entry 2205164

2205163 << 2205164 >> 2205165

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Structure parameters

Common name	Dibenzyl 5-(2-chloroethyl)-3,7-diethyl-2,8-dimethyldipyrromethane-1,9-dicarboxylate
Chemical name	dibenzyl 3,3'-diethyl-4,4'-dimethyl-2,2'-(3-chloropropane-1,1-diyl)dipyrrole- 5,5'-dicarboxylate
Formula	C33 H37 Cl N2 O4
Calculated formula	C33 H37 Cl N2 O4
SMILES	[nH]1c(c(c(c1C(c1[nH]c(c(c1CC)C)C(=O)OCc1ccccc1)CCCl)CC)C)C(=O)OCc1ccccc1
Title of publication	Dibenzyl 5-(2-chloroethyl)-3,7-diethyl-2,8-dimethyldipyrromethane-1,9-dicarboxylate
Authors of publication	Senge, Mathias O.
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	2
Pages of publication	o506 - o508
a	8.514 ± 0.004 Å
b	13.361 ± 0.006 Å
c	14.02 ± 0.005 Å
α	92.84 ± 0.03°
β	101.53 ± 0.03°
γ	105.96 ± 0.03°
Cell volume	1493.2 ± 1.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1169
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	Yes

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