Crystallography Open Database

Information card for entry 7037537

Preview

Coordinates	7037537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 B N5 O5
Calculated formula	C34 H38 B N5 O5
SMILES	O(Cc1cc(cc(c1)N(=O)=O)N(=O)=O)[B]12[n]3c4=Cc5n1c(C=c1n2c(c(c1CC)CC)=Cc3c(c4CC)CC)c(c5CC)CC
Title of publication	Hexaethylsubporphyrins: β-alkyl analogues in the subporphyrin family.
Authors of publication	Chandra, Brijesh; Sathish Kumar, B.; Mondal, Navendu; Samanta, Anunay; Panda, Pradeepta K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	46
Pages of publication	19966 - 19973
a	8.399 ± 0.0015 Å
b	15.411 ± 0.003 Å
c	15.432 ± 0.003 Å
α	65.46 ± 0.016°
β	81.857 ± 0.015°
γ	82.675 ± 0.015°
Cell volume	1793.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2917
Residual factor for significantly intense reflections	0.122
Weighted residual factors for significantly intense reflections	0.3024
Weighted residual factors for all reflections included in the refinement	0.3918
Goodness-of-fit parameter for all reflections included in the refinement	0.75
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170860 (current)	2015-12-07	cif/ Adding structures of 7037536, 7037537 via cif-deposit CGI script.	7037537.cif