Crystallography Open Database

Information card for entry 4031926

4031925 << 4031926 >> 4031927

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Structure parameters

Formula	C27 H43 Br2 N4 O2.5
Calculated formula	C27 H43 Br2 N4 O2.5
SMILES	C1CN2CC[N+]3(CCN4CC[N+]1([C@@H]2[C@@H]34)Cc1ccc(cc1)C)Cc1ccc(cc1)C.[Br-].[Br-].OC.O.C1CN2CC[N+]3(CCN4CC[N+]1([C@H]2[C@H]34)Cc1ccc(cc1)C)Cc1ccc(cc1)C.[Br-].[Br-].OC.O.O
Title of publication	Mono- and Bis-Alkylation of Glyoxal-Bridged Tetraazamacrocycles Using Mechanochemistry.
Authors of publication	Abdulwahaab, Bassim H.; Burke, Benjamin P.; Domarkas, Juozas; Silversides, Jon D.; Prior, Timothy J.; Archibald, Stephen J.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	890 - 898
a	9.718 ± 0.0005 Å
b	22.6793 ± 0.0013 Å
c	13.0099 ± 0.0007 Å
α	90°
β	102.826 ± 0.004°
γ	90°
Cell volume	2795.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0819
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4031926.cif
177263	2016-03-04	cif/ Adding structures of 4031926 via cif-deposit CGI script.	4031926.cif